MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
4	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
5	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
6	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
7	x,-y,z,+1	{ m₀₁₀ \| 0 }
8	-x,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
11	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
12	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
13	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
14	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }
15	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
16	-x,y,z,-1	{ m'₁₀₀ \| 0 }

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	0.00000	0.50000	0.3675	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	0.95000	0.00000
2	0.50000	0.50000	0.00000	0,m_y,0	0.00000	0.95000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.50000	0,-m_y,0	0.00000	-0.95000	0.00000
4	0.50000	0.50000	0.50000	0,-m_y,0	0.00000	-0.95000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.16500	0,m_y,0	0.00000	1.52000	0.00000
2	0.50000	0.00000	0.83500	0,m_y,0	0.00000	1.52000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.50000	0.66500	0,-m_y,0	0.00000	-1.52000	0.00000
4	0.50000	0.00000	0.33500	0,-m_y,0	0.00000	-1.52000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.36750
2	0.50000	0.00000	0.63250
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.50000	0.86750
4	0.50000	0.00000	0.13250

Reference: H. Katsuraki and N. Achiwa, Journal of the Physical Society of Japan (1966) 21 2238-2243.
DOI: 10.1143/jpsj.21.2238
Atomic positions from: ICSD #42335

Parent space group (paramagnetic phase): P4/nmm (#129) (non-standard)
Transformation to a standard setting: (a,b,c;-1/4,1/4,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 353 K
Experiment Temperature: 290 K

Lattice parameters of the magnetic unit cell:
3.63 3.63 11.96 90. 90. 90.
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_anma (#62.450) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a;1/4,3/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm.1' (8.2.25)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments 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]                                             Use MVISUALIZE to:
     [Show all the atoms]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	4	0,m_y,0	0.0	0.95	0.0	0.95
Fe2	Fe	0.00000	0.50000	0.165	4	0,m_y,0	0.0	1.52	0.0	1.52

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	0.95000	0.00000
2	0.50000	0.50000	0.00000	0,m_y,0	0.00000	0.95000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.50000	0,-m_y,0	0.00000	-0.95000	0.00000
4	0.50000	0.50000	0.50000	0,-m_y,0	0.00000	-0.95000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.16500	0,m_y,0	0.00000	1.52000	0.00000
2	0.50000	0.00000	0.83500	0,m_y,0	0.00000	1.52000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.50000	0.66500	0,-m_y,0	0.00000	-1.52000	0.00000
4	0.50000	0.00000	0.33500	0,-m_y,0	0.00000	-1.52000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mZ5+	2	2	special	primary	2

Comments:

NPD, NSD
parent space group in non-standard P4/nmm (a,b,c;-1/4,1/4,0) setting
orientation of the moments on the ab plane is undetermined. Here, it has been assumed in the b direction (or equivalently along a), in order to realize a maximal symmetry, as observed in other similar compounds as Cr2As (see entry #1.130).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep active. MSG corresponds to an irrep epikernel.
The easy axis oblique along the (1,1,0) or (1,-1,0) realizes also maximal symmetry. It corresponds to the alternative epikernel for the same active irrep.
Same MSG as Mn2As, but opposite coupling of the two independent Fe sites (see entry #1.132).

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

Fe2As (#1.131)

Fe₂As (#1.131)