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	y,x,-z,+1	{ 2₁₁₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-y,-x,z,+1	{ m₁₁₀ \| 0 }
5	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	y,x,z,-1	{ m'_1-10 \| 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	y,x,-z,+1	2₁₁₀
3	-x,-y,-z,+1	-1
4	-y,-x,z,+1	m₁₁₀
5	-y,-x,-z,-1	2'_1-10
6	-x,-y,z,-1	2'₀₀₁
7	y,x,z,-1	m'_1-10
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Al1	Al	0.00000	0.00000	0.00000	1
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	0.50000	0.50000	m_x,m_y,0	0.64000	0.64000	0.00000
2	0.50000	0.00000	0.50000	m_y,m_x,0	0.64000	0.64000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_x,0	1.34000	1.34000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000

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: same reference

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

Transition Temperature: 272 K
Experiment Temperature: 77 K

Lattice parameters of the magnetic unit cell:
3.869 3.869 3.869 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmm'm' (#65.486) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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_1	Mn	0.00000	0.50000	0.50000	2	m_x,m_y,0	0.64	0.64	0.0	0.91
Mn1_2	Mn	0.50000	0.50000	0.00000	1	m_x,m_x,0	1.34	1.34	0.0	1.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,0	0.64000	0.64000	0.00000
2	0.50000	0.00000	0.50000	m_y,m_x,0	0.64000	0.64000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_x,0	1.34000	1.34000	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
mGM4+	3	3	special	primary	3

Comments:

NPD
Model 2 of the two models proposed in the reference (see #0.275 for Model 1)
The direction of the spins on the xy basal plane is undetermined. Here, a direction of maximal symmetry is assumed.
Ferromagnetic

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

Mn3AlN (#0.276)

Mn₃AlN (#0.276)