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	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
3	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
4	-x,-y,-z,+1	{ -1 \| 0 }
5	-z,-x,-y,+1	{ -3⁺₁₁₁ \| 0 }
6	-y,-z,-x,+1	{ -3^-₁₁₁ \| 0 }
7	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
8	-z,-y,-x,-1	{ 2'_-101 \| 0 }
9	-x,-z,-y,-1	{ 2'_01-1 \| 0 }
10	y,x,z,-1	{ m'_1-10 \| 0 }
11	z,y,x,-1	{ m'_-101 \| 0 }
12	x,z,y,-1	{ m'_01-1 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	z,x,y,+1	3⁺₁₁₁
3	y,z,x,+1	3^-₁₁₁
4	-x,-y,-z,+1	-1
5	-z,-x,-y,+1	-3⁺₁₁₁
6	-y,-z,-x,+1	-3^-₁₁₁
7	-y,-x,-z,-1	2'_1-10
8	-z,-y,-x,-1	2'_-101
9	-x,-z,-y,-1	2'_01-1
10	y,x,z,-1	m'_1-10
11	z,y,x,-1	m'_-101
12	x,z,y,-1	m'_01-1

Label	Atom type	x	y	z	Multiplicity
N1	N	0.50000	0.50000	0.50000	1

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	2.22000	2.22000	2.22000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_z,m_z	-0.52000	-0.52000	-0.52000
2	0.50000	0.00000	0.50000	m_z,m_x,m_z	-0.52000	-0.52000	-0.52000
3	0.50000	0.50000	0.00000	m_z,m_z,m_x	-0.52000	-0.52000	-0.52000

Atom	x	y	z
1	0.50000	0.50000	0.50000

Reference: W.J. Takei, R.R. Heikes and G. Shirane, Physical Review (1962) 125 1893-1897.
DOI: 10.1103/physrev.125.1893
Atomic positions from: ICSD #642956

Parent space group (paramagnetic phase): Pm-3m (#221)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 745 K
Experiment Temperature: 77 K

Lattice parameters of the magnetic unit cell:
3.86700 3.86700 3.86700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: R-3m' (#166.101) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,b-c,a+b+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -3m' (20.5.75)
    [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\|
Mn1	Mn	0.00000	0.00000	0.00000	1	m_x,m_x,m_x	2.22	2.22	2.22	3.85
Mn2	Mn	0.00000	0.50000	0.50000	3	m_x,m_z,m_z	-0.52	-0.52	-0.52	0.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	2.22000	2.22000	2.22000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_z,m_z	-0.52000	-0.52000	-0.52000
2	0.50000	0.00000	0.50000	m_z,m_x,m_z	-0.52000	-0.52000	-0.52000
3	0.50000	0.50000	0.00000	m_z,m_z,m_x	-0.52000	-0.52000	-0.52000

[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
mGM4+	3	3	special	primary	3

Comments:

NPD
The direction of the spins is undetermined. Here, a direction of maximal symmetry is assumed.
Ferrimagnetic

Comments (symmetry):

1k magnetic structure
3-dim irrep as primary

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

Mn4N (#0.274)

Mn₄N (#0.274)