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	-y,-x,-z+1/2,+1	{ 2_1-10 \| 0 0 1/2 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-y,-x,z,+1	{ m₁₁₀ \| 0 }
7	y,x,z+1/2,+1	{ m_1-10 \| 0 0 1/2 }
8	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	y,x,-z,+1	2₁₁₀
3	-y,-x,-z,+1	2_1-10
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-y,-x,z,+1	m₁₁₀
7	y,x,z,+1	m_1-10
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Te1	Te	0.33333	0.66667	0.25000	2

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,0	4.60000	4.60000	0.00000
2	0.00000	0.00000	0.50000	-m_x,-m_x,0	-4.60000	-4.60000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66667	0.33333	0.75000

Reference: N. Kunitomi, Y. Hamaguchi, S. Anzai, Journal de Physique (1964) 25 568 - 574
DOI: 10.1051/jphys:01964002505056800
Atomic positions from: ICSD #43541

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 323 K
Experiment Temperature: 163 K

Lattice parameters of the magnetic unit cell:
4.14750 4.14750 6.71000 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmcm (#63.457) (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: mmm.1 (8.1.24)
    [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	2	m_x,m_x,0	4.6(2)	4.6(2)	0.0	4.60

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,0	4.60000	4.60000	0.00000
2	0.00000	0.00000	0.50000	-m_x,-m_x,0	-4.60000	-4.60000	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
mGM5+	2	2	special	primary	1

Comments:

NPD
Direction of the moments on the ab plane is undetermined. Here, a direction keeping maximal symmetry is chosen arbitrarily. An alternative possible direction of maximal symmetry is (1.-1,0), with MSG Cm'c'm (a+b,-a+b,c), which would imply some weak FM along c. This second possible direction of maximal symmetry is the one that has been reported on epitaxial thin films (Kriegner at al, Phys. Rev. B 96, 214418 (2017)).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction

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

MnTe (#0.800)