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+1/2,+1	{ 2₁₀₀ \| 0 0 0 1/2 }
3	-x1,x2,-x3+1/2,-x4,+1	{ 2₀₁₀ \| 0 0 1/2 0 }
4	-x1,-x2,x3+1/2,-x4+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 1/2 }
5	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
6	-x1,x2,x3,-x4+1/2,+1	{ m₁₀₀ \| 0 0 0 1/2 }
7	x1,-x2,x3+1/2,x4,+1	{ m₀₁₀ \| 0 0 1/2 0 }
8	x1,x2,-x3+1/2,x4+1/2,+1	{ m₀₀₁ \| 0 0 1/2 1/2 }
(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	{ 2'₁₀₀ \| 0 }
11	-x1,x2,-x3+1/2,-x4+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 1/2 }
12	-x1,-x2,x3+1/2,-x4,-1	{ 2'₀₀₁ \| 0 0 1/2 0 }
13	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
14	-x1,x2,x3,-x4,-1	{ m'₁₀₀ \| 0 }
15	x1,-x2,x3+1/2,x4+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 1/2 }
16	x1,x2,-x3+1/2,x4,-1	{ m'₀₀₁ \| 0 0 1/2 0 }
(1/2,1/2,0,0) + set click here to show and hide
17	x1+1/2,x2+1/2,x3,x4,+1	{ 1 \| 1/2 1/2 0 0 }
18	x1+1/2,-x2+1/2,-x3,x4+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 0 1/2 }
19	-x1+1/2,x2+1/2,-x3+1/2,-x4,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 0 }
20	-x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 1/2 }
21	-x1+1/2,-x2+1/2,-x3,-x4,+1	{ -1 \| 1/2 1/2 0 0 }
22	-x1+1/2,x2+1/2,x3,-x4+1/2,+1	{ m₁₀₀ \| 1/2 1/2 0 1/2 }
23	x1+1/2,-x2+1/2,x3+1/2,x4,+1	{ m₀₁₀ \| 1/2 1/2 1/2 0 }
24	x1+1/2,x2+1/2,-x3+1/2,x4+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 1/2 }
(1/2,1/2,0,1/2)' + set click here to show and hide
25	x1+1/2,x2+1/2,x3,x4+1/2,-1	{ 1' \| 1/2 1/2 0 1/2 }
26	x1+1/2,-x2+1/2,-x3,x4,-1	{ 2'₁₀₀ \| 1/2 1/2 0 0 }
27	-x1+1/2,x2+1/2,-x3+1/2,-x4+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 1/2 }
28	-x1+1/2,-x2+1/2,x3+1/2,-x4,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 0 }
29	-x1+1/2,-x2+1/2,-x3,-x4+1/2,-1	{ -1' \| 1/2 1/2 0 1/2 }
30	-x1+1/2,x2+1/2,x3,-x4,-1	{ m'₁₀₀ \| 1/2 1/2 0 0 }
31	x1+1/2,-x2+1/2,x3+1/2,x4+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 1/2 }
32	x1+1/2,x2+1/2,-x3+1/2,x4,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

Label	Atom type	y	z	Multiplicity
Ca1	Ca	0.51954	0.25000	4
O1	O	0.19224	0.25000	4
O2	O	0.64832	0.44728	8
O3	O	0.90218	0.13569	8

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
Fe1	0	M_ycos1	M_zcos1	0.0	0.0	2.02(2)	M_xsin1	0	0	0.0	0.0	0.0
Fe2	0	M_ycos1	M_zcos1	0.0	0.0	2.02(2)	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.26568	0.11075
2	0.00000	0.73432	0.88925
(0,0,0,1/2)' + set click here to show and hide
3	0.00000	0.26568	0.38925
4	0.00000	0.73432	0.61075
(1/2,1/2,0,0) + set click here to show and hide
5	0.50000	0.76568	0.11075
6	0.50000	0.23432	0.88925
(1/2,1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.76568	0.38925
8	0.50000	0.23432	0.61075

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	M_zcos1	0.0	0.0	2.02000	M_xsin1	0	0	0.0	0.0	0.0
2	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	-M_xsin1	0	0	0.0	0.0	0.0
(0,0,0,1/2)' + set click here to show and hide
3	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	M_xsin1	0	0	0.0	0.0	0.0
4	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	-M_xsin1	0	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
5	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	M_xsin1	0	0	0.0	0.0	0.0
6	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	-M_xsin1	0	0	0.0	0.0	0.0
(1/2,1/2,0,1/2)' + set click here to show and hide
7	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	M_xsin1	0	0	0.0	0.0	0.0
8	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	-M_xsin1	0	0	0.0	0.0	0.0

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

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	M_zcos1	0.0	0.0	2.02000	0	0	0	0.0	0.0	0.0
(0,0,0,1/2)' + set click here to show and hide
2	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	0	0	0	0.0	0.0	0.0
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3	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	0	0	0	0.0	0.0	0.0
(1/2,1/2,0,1/2)' + set click here to show and hide
4	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.51954	0.25000
(0,0,0,1/2)' + set click here to show and hide
2	0.00000	0.48046	0.75000
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3	0.50000	0.01954	0.25000
(1/2,1/2,0,1/2)' + set click here to show and hide
4	0.50000	0.98046	0.75000

Atom	x	y	z
1	0.00000	0.19224	0.25000
(0,0,0,1/2)' + set click here to show and hide
2	0.00000	0.80776	0.75000
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3	0.50000	0.69224	0.25000
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4	0.50000	0.30776	0.75000

Atom	x	y	z
1	0.00000	0.64832	0.44728
2	0.00000	0.35168	0.55272
(0,0,0,1/2)' + set click here to show and hide
3	0.00000	0.64832	0.05272
4	0.00000	0.35168	0.94728
(1/2,1/2,0,0) + set click here to show and hide
5	0.50000	0.14832	0.44728
6	0.50000	0.85168	0.55272
(1/2,1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.14832	0.05272
8	0.50000	0.85168	0.94728

Atom	x	y	z
1	0.00000	0.90218	0.13569
2	0.00000	0.09782	0.86431
(0,0,0,1/2)' + set click here to show and hide
3	0.00000	0.90218	0.36431
4	0.00000	0.09782	0.63569
(1/2,1/2,0,0) + set click here to show and hide
5	0.50000	0.40218	0.13569
6	0.50000	0.59782	0.86431
(1/2,1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.40218	0.36431
8	0.50000	0.59782	0.63569

Reference: S. J. Cassidy, F. Orlandi, P. Manuel, S. J. Clarke, Nature Comm. (2019) 10 5475
DOI: 10.1038/s41467-019-13450-5
Atomic positions from: same reference

Parent space group (paramagnetic phase): Cmcm (#63)
Propagation vector: k1 (0.50578(8), 0.00000, 0.00000)

Transition Temperature: 289 K
Experiment Temperature: 283 K

Lattice parameters of the basic unit cell:
3.03413(4) 10.05606(14) 12.61796(16) 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Cmcm.1'(0,0,g)00ss
    [View symmetry operations]

Magnetic Point Group: mmm.1' (8.2.25)
    [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
Fe1	Fe	0.00000	0.26568(7)	0.11075(4)	8
Fe2	Fe	0.00000	0.00000	0.00000	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
Fe1	0	M_ycos1	M_zcos1	0.0	0.0	2.02(2)	M_xsin1	0	0	0.0	0.0	0.0
Fe2	0	M_ycos1	M_zcos1	0.0	0.0	2.02(2)	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.26568	0.11075
2	0.00000	0.73432	0.88925
(0,0,0,1/2)' + set click here to show and hide
3	0.00000	0.26568	0.38925
4	0.00000	0.73432	0.61075
(1/2,1/2,0,0) + set click here to show and hide
5	0.50000	0.76568	0.11075
6	0.50000	0.23432	0.88925
(1/2,1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.76568	0.38925
8	0.50000	0.23432	0.61075

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	M_zcos1	0.0	0.0	2.02000	M_xsin1	0	0	0.0	0.0	0.0
2	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	-M_xsin1	0	0	0.0	0.0	0.0
(0,0,0,1/2)' + set click here to show and hide
3	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	M_xsin1	0	0	0.0	0.0	0.0
4	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	-M_xsin1	0	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
5	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	M_xsin1	0	0	0.0	0.0	0.0
6	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	-M_xsin1	0	0	0.0	0.0	0.0
(1/2,1/2,0,1/2)' + set click here to show and hide
7	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	M_xsin1	0	0	0.0	0.0	0.0
8	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	-M_xsin1	0	0	0.0	0.0	0.0

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

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	M_zcos1	0.0	0.0	2.02000	0	0	0	0.0	0.0	0.0
(0,0,0,1/2)' + set click here to show and hide
2	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	0	0	0	0.0	0.0	0.0
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3	0	M_ycos1	M_zcos1	0.0	0.0	2.02000	0	0	0	0.0	0.0	0.0
(1/2,1/2,0,1/2)' + set click here to show and hide
4	0	M_ycos1	-M_zcos1	0.0	0.0	-2.02000	0	0	0	0.0	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
mSM3	1	2	general	primary	5

Comments:

NPD
Below 281K a commensurate phase is observed (see #1.162)

Comments (symmetry):

1k incommensurate magnetic structure
2-dim irrep

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

CaFe₃O₅ (#1.1.151)

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

CaFe3O5 (#1.1.151)

CaFe₃O₅ (#1.1.151)