MAGNDATA - Collection of Magnetic Structures

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x1,x2,x3,x4,+1	{ 1 \| 0 }
2	-x1+1/2,-x2,x3+1/2,-x4,-1	{ 2'₀₀₁ \| 1/2 0 1/2 0 }
3	-x1,x2+1/2,-x3,x4+1/2,-1	{ 2'₀₁₀ \| 0 1/2 0 1/2 }
4	x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 1/2 }
5	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
6	x1+1/2,x2,-x3+1/2,x4+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 1/2 }
7	x1,-x2+1/2,x3,-x4,+1	{ m₀₁₀ \| 0 1/2 0 0 }
8	-x1+1/2,x2+1/2,x3+1/2,x4,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,-1	2'₀₀₁
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,-1	-1'
6	x,y,-z,+1	m₀₀₁
7	x,-y,z,+1	m₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Rb1	Rb	0.3697(13)	-0.25	3.9661(11)	4
Rb2	Rb	0.2543(9)	0.75	0.6589(7)	4
Mo1	Mo	0.4552(14)	0.25	0.1134(11)	4
Mo2	Mo	0.6036(14)	0.75	0.5755(8)	4
Mo3	Mo	0.2006(13)	0.75	0.3196(15)	4
O1	O	0.5081(12)	0.25	0.2070(8)	4
O2	O	0.3892(9)	0.035(3)	0.1420(6)	8
O3	O	0.4946(14)	0.25	-0.0138(11)	4
O4	O	0.5830(13)	0.75	0.4327(14)	4
O5	O	0.5690(8)	1.005(4)	0.6260(6)	8
O6	O	0.7019(17)	0.75	0.5817(10)	4
O7	O	0.1536(7)	0.557(3)	0.2732(6)	8
O8	O	0.2845(18)	0.75	0.2704(8)	4
O9	O	0.2046(9)	0.75	0.4610(8)	4
O10	O	0.5142(11)	0.75	0.2381(8)	4
O11	O	0.5879(11)	0.25	0.4110(8)	4

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
Mn1	M_xcos1	M_ycos1	M_zcos1	-0.5(2)	1.0(1)	0.02(2)	M_xsin1	M_ysin1	M_zsin1	-0.6(2)	-1.5(1)	0.04(2)
Mn2	0	M_ycos1	0	0.0	-4.7(2)	0.0	M_xsin1	0	M_zsin1	2.8(2)	0.0	0.0(5)

Atom	x	y	z	Symmetry constraints on M	M_0x	M_0y	M_0z
1	0.55430	0.47200	0.31570	m_x,m_y,m_z	-0.49000	1.08000	-3.53000
2	0.94570	0.52800	0.81570	m_x,m_y,-m_z	-0.49000	1.08000	3.53000
3	0.44570	0.97200	0.68430	m_x,-m_y,m_z	-0.49000	-1.08000	-3.53000
4	0.05430	0.02800	0.18430	m_x,-m_y,-m_z	-0.49000	-1.08000	3.53000
5	0.44570	0.52800	0.68430	-m_x,-m_y,-m_z	0.49000	-1.08000	3.53000
6	0.05430	0.47200	0.18430	-m_x,-m_y,m_z	0.49000	-1.08000	-3.53000
7	0.55430	0.02800	0.31570	-m_x,m_y,-m_z	0.49000	1.08000	3.53000
8	0.94570	0.97200	0.81570	-m_x,m_y,m_z	0.49000	1.08000	-3.53000

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	M_xcos1	M_ycos1	M_zcos1	-0.50000	1.00000	0.02000	M_xsin1	M_ysin1	M_zsin1	-0.60000	-1.50000	0.04000
2	M_xcos1	M_ycos1	-M_zcos1	-0.50000	1.00000	-0.02000	-M_xsin1	-M_ysin1	M_zsin1	0.60000	1.50000	0.04000
3	-M_xcos1	M_ycos1	-M_zcos1	0.50000	1.00000	-0.02000	-M_xsin1	M_ysin1	-M_zsin1	0.60000	-1.50000	-0.04000
4	-M_xcos1	M_ycos1	M_zcos1	0.50000	1.00000	0.02000	M_xsin1	-M_ysin1	-M_zsin1	-0.60000	1.50000	-0.04000
5	M_xcos1	M_ycos1	M_zcos1	-0.50000	1.00000	0.02000	-M_xsin1	-M_ysin1	-M_zsin1	0.60000	1.50000	-0.04000
6	M_xcos1	M_ycos1	-M_zcos1	-0.50000	1.00000	-0.02000	M_xsin1	M_ysin1	-M_zsin1	-0.60000	-1.50000	-0.04000
7	-M_xcos1	M_ycos1	-M_zcos1	0.50000	1.00000	-0.02000	M_xsin1	-M_ysin1	M_zsin1	-0.60000	1.50000	0.04000
8	-M_xcos1	M_ycos1	M_zcos1	0.50000	1.00000	0.02000	-M_xsin1	M_ysin1	M_zsin1	0.60000	-1.50000	0.04000

Atom	x	y	z	Symmetry constraints on M	M_0y
1	0.39610	0.75000	0.26220	0,m_y,0	-0.16000
2	0.10390	0.25000	0.76220	0,m_y,0	-0.16000
3	0.60390	0.25000	0.73780	0,-m_y,0	0.16000
4	0.89610	0.75000	0.23780	0,-m_y,0	0.16000

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	0	M_ycos1	0	0.0	-4.70000	0.0	M_xsin1	0	M_zsin1	2.80000	0.0	0.0
2	0	M_ycos1	0	0.0	-4.70000	0.0	-M_xsin1	0	M_zsin1	-2.80000	0.0	0.0
3	0	M_ycos1	0	0.0	-4.70000	0.0	-M_xsin1	0	-M_zsin1	-2.80000	0.0	0.0
4	0	M_ycos1	0	0.0	-4.70000	0.0	M_xsin1	0	-M_zsin1	2.80000	0.0	0.0

Atom	x	y	z
1	0.36970	0.75000	0.96610
2	0.13030	0.25000	0.46610
3	0.63030	0.25000	0.03390
4	0.86970	0.75000	0.53390

Atom	x	y	z
1	0.25430	0.75000	0.65890
2	0.24570	0.25000	0.15890
3	0.74570	0.25000	0.34110
4	0.75430	0.75000	0.84110

Atom	x	y	z
1	0.45520	0.25000	0.11340
2	0.04480	0.75000	0.61340
3	0.54480	0.75000	0.88660
4	0.95520	0.25000	0.38660

Atom	x	y	z
1	0.60360	0.75000	0.57550
2	0.89640	0.25000	0.07550
3	0.39640	0.25000	0.42450
4	0.10360	0.75000	0.92450

Atom	x	y	z
1	0.20060	0.75000	0.31960
2	0.29940	0.25000	0.81960
3	0.79940	0.25000	0.68040
4	0.70060	0.75000	0.18040

Atom	x	y	z
1	0.50810	0.25000	0.20700
2	0.99190	0.75000	0.70700
3	0.49190	0.75000	0.79300
4	0.00810	0.25000	0.29300

Atom	x	y	z
1	0.38920	0.03500	0.14200
2	0.11080	0.96500	0.64200
3	0.61080	0.53500	0.85800
4	0.88920	0.46500	0.35800
5	0.61080	0.96500	0.85800
6	0.88920	0.03500	0.35800
7	0.38920	0.46500	0.14200
8	0.11080	0.53500	0.64200

Atom	x	y	z
1	0.49460	0.25000	0.98620
2	0.00540	0.75000	0.48620
3	0.50540	0.75000	0.01380
4	0.99460	0.25000	0.51380

Atom	x	y	z
1	0.58300	0.75000	0.43270
2	0.91700	0.25000	0.93270
3	0.41700	0.25000	0.56730
4	0.08300	0.75000	0.06730

Atom	x	y	z
1	0.56900	0.00500	0.62600
2	0.93100	0.99500	0.12600
3	0.43100	0.50500	0.37400
4	0.06900	0.49500	0.87400
5	0.43100	0.99500	0.37400
6	0.06900	0.00500	0.87400
7	0.56900	0.49500	0.62600
8	0.93100	0.50500	0.12600

Atom	x	y	z
1	0.70190	0.75000	0.58170
2	0.79810	0.25000	0.08170
3	0.29810	0.25000	0.41830
4	0.20190	0.75000	0.91830

Atom	x	y	z
1	0.15360	0.55700	0.27320
2	0.34640	0.44300	0.77320
3	0.84640	0.05700	0.72680
4	0.65360	0.94300	0.22680
5	0.84640	0.44300	0.72680
6	0.65360	0.55700	0.22680
7	0.15360	0.94300	0.27320
8	0.34640	0.05700	0.77320

Atom	x	y	z
1	0.28450	0.75000	0.27040
2	0.21550	0.25000	0.77040
3	0.71550	0.25000	0.72960
4	0.78450	0.75000	0.22960

Atom	x	y	z
1	0.20460	0.75000	0.46100
2	0.29540	0.25000	0.96100
3	0.79540	0.25000	0.53900
4	0.70460	0.75000	0.03900

Atom	x	y	z
1	0.51420	0.75000	0.23810
2	0.98580	0.25000	0.73810
3	0.48580	0.25000	0.76190
4	0.01420	0.75000	0.26190

Atom	x	y	z
1	0.58790	0.25000	0.41100
2	0.91210	0.75000	0.91100
3	0.41210	0.75000	0.58900
4	0.08790	0.25000	0.08900

Reference: Y. Liu, L. D. Sanjeewa, V. O. Garlea, T. M. Smith Pellizzeri, J. W. Kolis, A. S. Sefat, PHYSICAL REVIEW B (2020) 101 064423
DOI: 10.1103/PhysRevB.101.064423
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0.000000, 0.460000, 0.000000)

Transition Temperature: 3.5 K
Experiment Temperature: 1.5 K

Lattice parameters of the basic unit cell:
18.6919 6.2684 12.6394 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Pn'ma(0b0)00s
    [View symmetry operations]

Magnetic Point Group: m'mm (8.3.26)
    [View symmetry operations]
Symmetry-adapted form of material tensors via

Average positions, magnetic moments and magnetic modulations of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]
     [Show all the atoms]

Average atomic positions and magnetic moments of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_0x	M_0y	M_0z	\|M\|
Mn1	Mn	0.5543(9)	0.472(3)	0.3157(8)	8	m_x,m_y,m_z	-0.49(11)	1.08(8)	-3.53(9)	3.72
Mn2	Mn	0.3961(19)	0.75	0.2622(12)	4	0,m_y,0	0.0	-0.16(15)	0.0	0.16

Magnetic moment modulation parameters of symmetry independent atoms

Wave vector 1

Atom	Magnetic moment Fourier Cos coeffs						Magnetic moment Fourier Sin coeffs
	Symmetry constraints			Numerical values			Symmetry constraints			Numerical values
	x	y	z	x	y	z	x	y	z	x	y	z
Mn1	M_xcos1	M_ycos1	M_zcos1	-0.5(2)	1.0(1)	0.02(2)	M_xsin1	M_ysin1	M_zsin1	-0.6(2)	-1.5(1)	0.04(2)
Mn2	0	M_ycos1	0	0.0	-4.7(2)	0.0	M_xsin1	0	M_zsin1	2.8(2)	0.0	0.0(5)

Atom	x	y	z	Symmetry constraints on M	M_0x	M_0y	M_0z
1	0.55430	0.47200	0.31570	m_x,m_y,m_z	-0.49000	1.08000	-3.53000
2	0.94570	0.52800	0.81570	m_x,m_y,-m_z	-0.49000	1.08000	3.53000
3	0.44570	0.97200	0.68430	m_x,-m_y,m_z	-0.49000	-1.08000	-3.53000
4	0.05430	0.02800	0.18430	m_x,-m_y,-m_z	-0.49000	-1.08000	3.53000
5	0.44570	0.52800	0.68430	-m_x,-m_y,-m_z	0.49000	-1.08000	3.53000
6	0.05430	0.47200	0.18430	-m_x,-m_y,m_z	0.49000	-1.08000	-3.53000
7	0.55430	0.02800	0.31570	-m_x,m_y,-m_z	0.49000	1.08000	3.53000
8	0.94570	0.97200	0.81570	-m_x,m_y,m_z	0.49000	1.08000	-3.53000

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	M_xcos1	M_ycos1	M_zcos1	-0.50000	1.00000	0.02000	M_xsin1	M_ysin1	M_zsin1	-0.60000	-1.50000	0.04000
2	M_xcos1	M_ycos1	-M_zcos1	-0.50000	1.00000	-0.02000	-M_xsin1	-M_ysin1	M_zsin1	0.60000	1.50000	0.04000
3	-M_xcos1	M_ycos1	-M_zcos1	0.50000	1.00000	-0.02000	-M_xsin1	M_ysin1	-M_zsin1	0.60000	-1.50000	-0.04000
4	-M_xcos1	M_ycos1	M_zcos1	0.50000	1.00000	0.02000	M_xsin1	-M_ysin1	-M_zsin1	-0.60000	1.50000	-0.04000
5	M_xcos1	M_ycos1	M_zcos1	-0.50000	1.00000	0.02000	-M_xsin1	-M_ysin1	-M_zsin1	0.60000	1.50000	-0.04000
6	M_xcos1	M_ycos1	-M_zcos1	-0.50000	1.00000	-0.02000	M_xsin1	M_ysin1	-M_zsin1	-0.60000	-1.50000	-0.04000
7	-M_xcos1	M_ycos1	-M_zcos1	0.50000	1.00000	-0.02000	M_xsin1	-M_ysin1	M_zsin1	-0.60000	1.50000	0.04000
8	-M_xcos1	M_ycos1	M_zcos1	0.50000	1.00000	0.02000	-M_xsin1	M_ysin1	M_zsin1	0.60000	-1.50000	0.04000

Atom	x	y	z	Symmetry constraints on M	M_0y
1	0.39610	0.75000	0.26220	0,m_y,0	-0.16000
2	0.10390	0.25000	0.76220	0,m_y,0	-0.16000
3	0.60390	0.25000	0.73780	0,-m_y,0	0.16000
4	0.89610	0.75000	0.23780	0,-m_y,0	0.16000

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	0	M_ycos1	0	0.0	-4.70000	0.0	M_xsin1	0	M_zsin1	2.80000	0.0	0.0
2	0	M_ycos1	0	0.0	-4.70000	0.0	-M_xsin1	0	M_zsin1	-2.80000	0.0	0.0
3	0	M_ycos1	0	0.0	-4.70000	0.0	-M_xsin1	0	-M_zsin1	-2.80000	0.0	0.0
4	0	M_ycos1	0	0.0	-4.70000	0.0	M_xsin1	0	-M_zsin1	2.80000	0.0	0.0

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	direction	action	number of modes
mDT2	1	2	general	primary	9
mGM3-	1	1		primary	4

Comments:

NSD
Between 4.5K and 3.5K another incommensurate phase exists without the k=0 component present in the structure here observed below 3.5K

Comments (symmetry):

1k incommensurate magnetic structure
two irreps involved as primary, one of them with k=0
Arbitrary global phase of the modulation is fixed by the choice of origin along x4 for the MSSG operations transforming k into -k.

Bilbao Crystallographic Server
http://www.cryst.ehu.es

For comments, please mail to
cryst@wm.lc.ehu.es

MAGNDATA: A Collection of magnetic structures with portable cif-type files

Rb₂Mn₃(MoO₄)₃(OH)₂ (#1.1.83)

MAGNDATA: A Collection of magnetic structures with portable cif-type files

Rb2Mn3(MoO4)3(OH)2 (#1.1.83)

Rb₂Mn₃(MoO₄)₃(OH)₂ (#1.1.83)