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	{ 2₀₀₁ \| 1/2 0 1/2 0 }
3	-x1,x2+1/2,-x3,x4,+1	{ 2₀₁₀ \| 0 1/2 0 0 }
4	x1+1/2,-x2+1/2,-x3+1/2,-x4,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 0 }
5	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
6	x1+1/2,x2,-x3+1/2,x4,+1	{ m₀₀₁ \| 1/2 0 1/2 0 }
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	{ m₁₀₀ \| 1/2 1/2 1/2 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+1/2,-x2,x3+1/2,-x4+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 1/2 }
11	-x1,x2+1/2,-x3,x4+1/2,-1	{ 2'₀₁₀ \| 0 1/2 0 1/2 }
12	x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 1/2 }
13	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
14	x1+1/2,x2,-x3+1/2,x4+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 1/2 }
15	x1,-x2+1/2,x3,-x4+1/2,-1	{ m'₀₁₀ \| 0 1/2 0 1/2 }
16	-x1+1/2,x2+1/2,x3+1/2,x4+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 1/2 }

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

Label	Atom type	x	y	z	Multiplicity
As1	As	0.10103(11)	0.25	0.12189(12)	4
As2	As	0.11550(12)	0.25	0.73731(13)	4
As3	As	0.36731(12)	0.25	0.92283(12)	4
Ca1	Ca	0.3402(2)	0.25	0.4306(2)	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
Fe1	0	M_ycos1	0	0.0	2.14	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
Fe2	0	M_ycos1	0	0.0	1.55	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
Fe3	0	M_ycos1	0	0.0	-1.83	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
Fe4	0	M_ycos1	0	0.0	1.94	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.02100	0.25000	0.31350
2	0.47900	0.75000	0.81350
3	0.97900	0.75000	0.68650
4	0.52100	0.25000	0.18650

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	2.14000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	-2.14000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	2.14000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	-2.14000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.06677	0.25000	0.53727
2	0.43323	0.75000	0.03727
3	0.93323	0.75000	0.46273
4	0.56677	0.25000	0.96273

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	1.55000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	-1.55000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	1.55000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	-1.55000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.30580	0.25000	0.12471
2	0.19420	0.75000	0.62471
3	0.69420	0.75000	0.87529
4	0.80580	0.25000	0.37529

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	-1.83000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	1.83000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	-1.83000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	1.83000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.31841	0.25000	0.72371
2	0.18159	0.75000	0.22371
3	0.68159	0.75000	0.27629
4	0.81841	0.25000	0.77629

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	1.94000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	-1.94000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	1.94000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	-1.94000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.10103	0.25000	0.12189
2	0.39897	0.75000	0.62189
3	0.89897	0.75000	0.87811
4	0.60103	0.25000	0.37811

Atom	x	y	z
1	0.11550	0.25000	0.73731
2	0.38450	0.75000	0.23731
3	0.88450	0.75000	0.26269
4	0.61550	0.25000	0.76269

Atom	x	y	z
1	0.36731	0.25000	0.92283
2	0.13269	0.75000	0.42283
3	0.63269	0.75000	0.07717
4	0.86731	0.25000	0.57717

Atom	x	y	z
1	0.34020	0.25000	0.43060
2	0.15980	0.75000	0.93060
3	0.65980	0.75000	0.56940
4	0.84020	0.25000	0.06940

Reference: Manuel, P., L. C. Chapon, I. S. Todorov, D. Y. Chung, J.-P. Castellan, S. Rosenkranz, R. Osborn, P. Toledano, M. G. Kanatzidis, PHYSICAL REVIEW B (2010) 81 184402
DOI: 10.1103/PhysRevB.81.184402
Atomic positions from: ICSD #260323

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0.000000, 0.375000, 0.000000)

Transition Temperature: 85 K
Experiment Temperature: 1.5 K

Lattice parameters of the basic unit cell:
11.8729(4) 3.7396(2) 11.5739(4) 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Pnma1'(0β0)000s
    [View symmetry operations]

Magnetic Point Group: mmm1' (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	0.02100(15)	0.25	0.31350(19)	4
Fe2	Fe	0.06677(16)	0.25	0.53727(18)	4
Fe3	Fe	0.30580(17)	0.25	0.12471(18)	4
Fe4	Fe	0.31841(17)	0.25	0.72371(18)	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	0	0.0	2.14	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
Fe2	0	M_ycos1	0	0.0	1.55	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
Fe3	0	M_ycos1	0	0.0	-1.83	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
Fe4	0	M_ycos1	0	0.0	1.94	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.02100	0.25000	0.31350
2	0.47900	0.75000	0.81350
3	0.97900	0.75000	0.68650
4	0.52100	0.25000	0.18650

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	2.14000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	-2.14000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	2.14000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	-2.14000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.06677	0.25000	0.53727
2	0.43323	0.75000	0.03727
3	0.93323	0.75000	0.46273
4	0.56677	0.25000	0.96273

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	1.55000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	-1.55000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	1.55000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	-1.55000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.30580	0.25000	0.12471
2	0.19420	0.75000	0.62471
3	0.69420	0.75000	0.87529
4	0.80580	0.25000	0.37529

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	-1.83000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	1.83000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	-1.83000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	1.83000	0.0	-M_xsin1	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.31841	0.25000	0.72371
2	0.18159	0.75000	0.22371
3	0.68159	0.75000	0.27629
4	0.81841	0.25000	0.77629

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	1.94000	0.0	M_xsin1	0	M_zsin1	0.0	0.0	0.0
2	0	-M_ycos1	0	0.0	-1.94000	0.0	M_xsin1	0	-M_zsin1	0.0	0.0	0.0
3	0	M_ycos1	0	0.0	1.94000	0.0	-M_xsin1	0	-M_zsin1	0.0	0.0	0.0
4	0	-M_ycos1	0	0.0	-1.94000	0.0	-M_xsin1	0	M_zsin1	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	action	number of modes
mY1	1	2	primary	4

Comments:

NPD
Position structure here is from a determination at room temperature by another study
The wave vector component is locked into 3/8 below 25K

Comments (symmetry):

1k incommensurate magnetic structure
1-dim active small irrep (only 1 possible ss groups for this irrep)
The phases of the modulation functions reported in the article have been changed to zero or pi (they are close to these values) to make them consistent with the point group symmetry assumed in the article.

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

CaFe₄As₃ (#1.1.5)

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

CaFe4As3 (#1.1.5)

CaFe₄As₃ (#1.1.5)