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,x2,-x3,-x4,+1	{ 2₀₁₀ \| 0 }
3	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
4	x1,-x2,x3,x4,+1	{ m₀₁₀ \| 0 }
(1/2,1/2,0,0) + set click here to show and hide
5	x1+1/2,x2+1/2,x3,x4,+1	{ 1 \| 1/2 1/2 0 0 }
6	-x1+1/2,x2+1/2,-x3,-x4,+1	{ 2₀₁₀ \| 1/2 1/2 0 0 }
7	-x1+1/2,-x2+1/2,-x3,-x4,+1	{ -1 \| 1/2 1/2 0 0 }
8	x1+1/2,-x2+1/2,x3,x4,+1	{ m₀₁₀ \| 1/2 1/2 0 0 }
(0,0,0,1/2)' + set click here to show and hide
9	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
10	-x1,x2,-x3,-x4+1/2,-1	{ 2'₀₁₀ \| 0 0 0 1/2 }
11	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
12	x1,-x2,x3,x4+1/2,-1	{ m'₀₁₀ \| 0 0 0 1/2 }
(1/2,1/2,0,1/2)' + set click here to show and hide
13	x1+1/2,x2+1/2,x3,x4+1/2,-1	{ 1' \| 1/2 1/2 0 1/2 }
14	-x1+1/2,x2+1/2,-x3,-x4+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 0 1/2 }
15	-x1+1/2,-x2+1/2,-x3,-x4+1/2,-1	{ -1' \| 1/2 1/2 0 1/2 }
16	x1+1/2,-x2+1/2,x3,x4+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Li2	Li	0	0	0	2
Li3	Li	0	0.809(6)	0.5	4
Li4	Li	0	0.5	0.5	2
O1	O	0.252(4)	0.3160(10)	0.759(2)	8
O2	O	0.256(5)	0	0.788(3)	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
Ir1	0	M_ycos1	0	0.0	0.40(5)	0.0	M_xsin1	0	M_zsin1	-0.05	0.0	-0.30

Atom	x	y	z
1	0.00000	0.33320	0.00000
2	0.00000	0.66680	0.00000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.83320	0.00000
4	0.50000	0.16680	0.00000

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	0.40000	0.0	M_xsin1	0	M_zsin1	-0.05000	0.0	-0.30000
2	0	M_ycos1	0	0.0	0.40000	0.0	-M_xsin1	0	-M_zsin1	0.05000	0.0	0.30000
(1/2,1/2,0,0) + set click here to show and hide
3	0	M_ycos1	0	0.0	0.40000	0.0	M_xsin1	0	M_zsin1	-0.05000	0.0	-0.30000
4	0	M_ycos1	0	0.0	0.40000	0.0	-M_xsin1	0	-M_zsin1	0.05000	0.0	0.30000

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,0,0) + set click here to show and hide
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.00000	0.80900	0.50000
2	0.00000	0.19100	0.50000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.30900	0.50000
4	0.50000	0.69100	0.50000

Atom	x	y	z
1	0.00000	0.50000	0.50000
(1/2,1/2,0,0) + set click here to show and hide
2	0.50000	0.00000	0.50000

Atom	x	y	z
1	0.25200	0.31600	0.75900
2	0.74800	0.31600	0.24100
3	0.74800	0.68400	0.24100
4	0.25200	0.68400	0.75900
(1/2,1/2,0,0) + set click here to show and hide
5	0.75200	0.81600	0.75900
6	0.24800	0.81600	0.24100
7	0.24800	0.18400	0.24100
8	0.75200	0.18400	0.75900

Atom	x	y	z
1	0.25600	0.00000	0.78800
2	0.74400	0.00000	0.21200
(1/2,1/2,0,0) + set click here to show and hide
3	0.75600	0.50000	0.78800
4	0.24400	0.50000	0.21200

Reference: S.C. Williams, R.D. Johnson, F. Freund, S. Choi, A. Jesche, I. Kimchi, S. Manni, A. Bombardi, P. Manuel, P. Gegenwart and R. Coldea, Physical Review B (2016) 93 195158.
DOI: 10.1103/physrevb.93.195158
Atomic positions from: ICSD #246025

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0.319(5), 0.000000, 0.000000)

Transition Temperature: 15 K
Experiment Temperature: 5 K

Lattice parameters of the basic unit cell:
5.1633(2) 8.9294(3) 5.1219(2) 90 109.759(3) 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: C2/m1'(α0γ)00s
    [View symmetry operations]

Magnetic Point Group: 2/m1' (5.2.13)
    [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 of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity
Ir1	Ir	0	0.3332(2)	0	4

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
Ir1	0	M_ycos1	0	0.0	0.40(5)	0.0	M_xsin1	0	M_zsin1	-0.05	0.0	-0.30

Atom	x	y	z
1	0.00000	0.33320	0.00000
2	0.00000	0.66680	0.00000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.83320	0.00000
4	0.50000	0.16680	0.00000

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	0.40000	0.0	M_xsin1	0	M_zsin1	-0.05000	0.0	-0.30000
2	0	M_ycos1	0	0.0	0.40000	0.0	-M_xsin1	0	-M_zsin1	0.05000	0.0	0.30000
(1/2,1/2,0,0) + set click here to show and hide
3	0	M_ycos1	0	0.0	0.40000	0.0	M_xsin1	0	M_zsin1	-0.05000	0.0	-0.30000
4	0	M_ycos1	0	0.0	0.40000	0.0	-M_xsin1	0	-M_zsin1	0.05000	0.0	0.30000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mB1	1	2	primary	3

Comments:

alpha-polymorph
REXS,NPD
positional structure from room temperature icsd file. mixed Li/Ir occupacies of Ir and Li sites in this structure have been disregarded
counterrotation of mixed helical/cycloid spin chains symmetry-dictated by the MSSG of the phase.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
the active irrep fully determines the MSSG

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

Li₂IrO₃ (#1.1.41)

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

Li2IrO3 (#1.1.41)

Li₂IrO₃ (#1.1.41)