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,-x1-x2+x4+1/2,+1	{ 2₀₀₁ \| 0 0 0 1/2 }
3	-x2,x1,x3,-x2+x4+1/4,+1	{ 4⁺₀₀₁ \| 0 0 0 1/4 }
4	x2,-x1,x3,-x1+x4+3/4,+1	{ 4^-₀₀₁ \| 0 0 0 3/4 }
5	-x1,x2,-x3,x2-x4+1/2,+1	{ 2₀₁₀ \| 0 0 0 1/2 }
6	x1,-x2,-x3,x1-x4,+1	{ 2₁₀₀ \| 0 }
7	x2,x1,-x3,x1+x2-x4+1/4,+1	{ 2₁₁₀ \| 0 0 0 1/4 }
8	-x2,-x1,-x3,-x4+3/4,+1	{ 2_1-10 \| 0 0 0 3/4 }
(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,-x1-x2+x4,-1	{ 2'₀₀₁ \| 0 }
11	-x2,x1,x3,-x2+x4+3/4,-1	{ 4'⁺₀₀₁ \| 0 0 0 3/4 }
12	x2,-x1,x3,-x1+x4+1/4,-1	{ 4'^-₀₀₁ \| 0 0 0 1/4 }
13	-x1,x2,-x3,x2-x4,-1	{ 2'₀₁₀ \| 0 }
14	x1,-x2,-x3,x1-x4+1/2,-1	{ 2'₁₀₀ \| 0 0 0 1/2 }
15	x2,x1,-x3,x1+x2-x4+3/4,-1	{ 2'₁₁₀ \| 0 0 0 3/4 }
16	-x2,-x1,-x3,-x4+1/4,-1	{ 2'_1-10 \| 0 0 0 1/4 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-y,x,z,+1	4⁺₀₀₁
4	y,-x,z,+1	4^-₀₀₁
5	-x,y,-z,+1	2₀₁₀
6	x,-y,-z,+1	2₁₀₀
7	y,x,-z,+1	2₁₁₀
8	-y,-x,-z,+1	2_1-10
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	-y,x,z,-1	4'⁺₀₀₁
12	y,-x,z,-1	4'^-₀₀₁
13	-x,y,-z,-1	2'₀₁₀
14	x,-y,-z,-1	2'₁₀₀
15	y,x,-z,-1	2'₁₁₀
16	-y,-x,-z,-1	2'_1-10

Label	Atom type	x	y	z	Occupancy	Multiplicity
Y1_1	Y	0	0	0.5	1	1
Ba1_1	Ba	0	0	0	1	1
O1_1	O	0.5	0.5	0	1	1
O2_1	O	0	0.5	0.6847	1	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
Cu1_1	-M_ysin1	M_xsin1	0	0.81	-0.59	0.0	M_xsin1	M_ysin1	0	-0.59	-0.81	0.0
Fe1_1	-M_ysin1	M_xsin1	0	2.95	-2.47	0.0	M_xsin1	M_ysin1	0	-2.47	-2.95	0.0

Atom	x	y	z
1	0.50000	0.50000	0.28330
2	0.50000	0.50000	0.71670

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_ysin1	M_xsin1	0	0.81000	-0.59000	0.0	M_xsin1	M_ysin1	0	-0.59000	-0.81000	0.0
2	M_ysin1	M_xsin1	0	-0.81000	-0.59000	0.0	M_xsin1	-M_ysin1	0	-0.59000	0.81000	0.0

Atom	x	y	z
1	0.50000	0.50000	0.25460
2	0.50000	0.50000	0.74540

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_ysin1	M_xsin1	0	2.95000	-2.47000	0.0	M_xsin1	M_ysin1	0	-2.47000	-2.95000	0.0
2	M_ysin1	M_xsin1	0	-2.95000	-2.47000	0.0	M_xsin1	-M_ysin1	0	-2.47000	2.95000	0.0

Atom	x	y	z
1	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.68470
2	0.50000	0.00000	0.68470
3	0.00000	0.50000	0.31530
4	0.50000	0.00000	0.31530

Reference: Y.-C. Lai, C.-H. Du, C.-H. Lai, Y.-H. Liang, C.-W. Wang, K.C. Rule, H.-C. Wu, H.-D. Yang, W.-T. Chen, G.J. Shu and F.-C. Chou, Journal of Physics: Condensed Matter (2017) 29 145801.
DOI: 10.1088/1361-648x/aa5708
Atomic positions from: ICSD #258425

Parent space group (paramagnetic phase): (#123)
Propagation vector: k1 (0.500000, 0.500000, 0.412200)

Transition Temperature: 175 K
Experiment Temperature: 3.5 K

Lattice parameters of the basic unit cell:
3.8674 3.8674 7.6317 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: P4221'(1/21/2γ)q00s
    [View symmetry operations]

Magnetic Point Group: 4221' (12.2.41)
    [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

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     [Show all the atoms]

Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Occupancy	Multiplicity
Cu1_1	Cu	0.5	0.5	0.2833	0.5	2
Fe1_1	Fe	0.5	0.5	0.2546	0.5	2

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
Cu1_1	-M_ysin1	M_xsin1	0	0.81	-0.59	0.0	M_xsin1	M_ysin1	0	-0.59	-0.81	0.0
Fe1_1	-M_ysin1	M_xsin1	0	2.95	-2.47	0.0	M_xsin1	M_ysin1	0	-2.47	-2.95	0.0

Atom	x	y	z
1	0.50000	0.50000	0.28330
2	0.50000	0.50000	0.71670

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_ysin1	M_xsin1	0	0.81000	-0.59000	0.0	M_xsin1	M_ysin1	0	-0.59000	-0.81000	0.0
2	M_ysin1	M_xsin1	0	-0.81000	-0.59000	0.0	M_xsin1	-M_ysin1	0	-0.59000	0.81000	0.0

Atom	x	y	z
1	0.50000	0.50000	0.25460
2	0.50000	0.50000	0.74540

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_ysin1	M_xsin1	0	2.95000	-2.47000	0.0	M_xsin1	M_ysin1	0	-2.47000	-2.95000	0.0
2	M_ysin1	M_xsin1	0	-2.95000	-2.47000	0.0	M_xsin1	-M_ysin1	0	-2.47000	2.95000	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
mV5	5	4	special	primary	4

Comments:

NSD and NPD
Transition temperature differs significantly from other publications.
Between 475K and 175K a commensurate phase with k=(1/2 1/2 1/2) is reported (see #1.285). Both transition temperatures differ considerably from those reported by others.
In contrast with other publications, this study reports the absence of ferroelectricity in this incommensurate phase.
A very different model with parent space group P4mm and oblique spins for both Fe and Cu, with two primary irreps involved, was proposed in 2015 (Phys. Rev. B 91, 064408 (2015)) It could not be introduced in this database because of the incompleteness of the information and some inconsistencies on the proposed P4mm positional structure.
Modulus of the spins in the spiral modulations: Cu: 1.008(5) and Fe: 3.842(1)

Comments (symmetry):

1k magnetic structure
4-dim irrep active
Non-centrosymmetric, but non-polar symmetry, consistently with the absence ferroelectricity, reported in this study.
The article states that the reported spin modulation supports a ferromagnetic component, but this is inconsistent with the model proposed and its symmetry.
A domain-related equivalent structure with opposite chirality for the spin spiral is related with this one by the lost inversion operation and has as symmetry the corresponding enantiomorphic MSSG: P4221'(1/21/2g)-q00s
Amplitudes of the sine and cosine modulations of the spins of the symmetry-independent atoms have been chosen here to fullfill the reported angle betwen the two spins in the two symmetry related sites in the unit cell (173 degrees).

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

YBaCuFeO₅ (#1.1.53)

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

YBaCuFeO5 (#1.1.53)

YBaCuFeO₅ (#1.1.53)