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	{ 2₁₀₀ \| 0 }
3	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
5	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
6	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
7	x,y,-z,-1	{ m'₀₀₁ \| 0 }
8	x,-y,z,-1	{ m'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,-y,z,-1	2'₀₀₁
6	-x,y,-z,-1	2'₀₁₀
7	x,y,-z,-1	m'₀₀₁
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.00000	0.00000	0.3735(22)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	7.30000	0.00000	0.00000
2	0.50000	0.50000	0.50000	m_x,0,0	7.30000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.50000	0.25000	m_x,0,m_z	2.30000
2	0.00000	0.50000	0.75000	m_x,0,-m_z	-2.30000
3	0.50000	0.00000	0.25000	m_x,0,m_z	2.30000
4	0.50000	0.00000	0.75000	m_x,0,-m_z	-2.30000

Atom	x	y	z
1	0.00000	0.00000	0.37350
2	0.00000	0.00000	0.62650
3	0.50000	0.50000	0.12650
4	0.50000	0.50000	0.87350

Reference: J. Leciejewicz, S. Siek, A. Szytula, Journal of Magnetism and Magnetic Materials (1984) 40 265 - 270
DOI: 10.1016/0304-8853(84)90317-2
Atomic positions from: ICSD #55770

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector(s):
k1 (1, 1, 1)
k2 (0, 0, 0)

Transition Temperature: 10(5) K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
3.911(4) 3.911(4) 10.437(7) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'm'n (#59.409) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,b,-a;1/4,1/4,1/4)
    [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\|
Er1	Er	0.00000	0.00000	0.00000	2	m_x,0,0	7.3(2)	0.0	0.0	7.30
Mn1	Mn	0.00000	0.50000	0.25000	4	m_x,0,m_z	0.0	0.0	2.30(13)	2.30

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	7.30000	0.00000	0.00000
2	0.50000	0.50000	0.50000	m_x,0,0	7.30000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.50000	0.25000	m_x,0,m_z	2.30000
2	0.00000	0.50000	0.75000	m_x,0,-m_z	-2.30000
3	0.50000	0.00000	0.25000	m_x,0,m_z	2.30000
4	0.50000	0.00000	0.75000	m_x,0,-m_z	-2.30000

[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
mM1-	1	1		primary	1
mGM5+	2	2	special	primary	2

Comments:

NPD
Transition temperature of the Mn ordering is not specified.
Er moments order below 10(5)K according to a FM arrangement on the ab plane. The moments direction on this plane is undetermined. A direction of maximal symmetry is assumed. An alternative possible direction of maximal symmetry with different MSG is the (1,1,0) direction.

Comments (symmetry):

2k magnetic structure
Mn and Er moments order separately according to two different irreps with different wave vectors.

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

ErMn2Si2 (#2.81)

ErMn₂Si₂ (#2.81)