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	-y,-x,-z,+1	{ 2_1-10 \| 0 }
5	-z,-y,-x,+1	{ 2_-101 \| 0 }
6	-x,-z,-y,+1	{ 2_01-1 \| 0 }
7	-x,-y,-z,+1	{ -1 \| 0 }
8	-z,-x,-y,+1	{ -3⁺₁₁₁ \| 0 }
9	-y,-z,-x,+1	{ -3^-₁₁₁ \| 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	-y,-x,-z,+1	2_1-10
5	-z,-y,-x,+1	2_-101
6	-x,-z,-y,+1	2_01-1
7	-x,-y,-z,+1	-1
8	-z,-x,-y,+1	-3⁺₁₁₁
9	-y,-z,-x,+1	-3^-₁₁₁
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
Cu1	Cu	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	0,m_y,-m_y	0.00000	-1.75000	1.75000
2	0.50000	0.00000	0.50000	-m_y,0,m_y	1.75000	0.00000	-1.75000
3	0.50000	0.50000	0.00000	m_y,-m_y,0	-1.75000	1.75000	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: S. Iikubo, K. Kodama, K. Takenaka, H. Takagi and S. Shamoto, Physical Review B (2008) 77.
DOI: 10.1103/physrevb.77.020409
Atomic positions from: same reference

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

Transition Temperature: 380 K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
3.90600 3.90600 3.90600 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 (#166.97) (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.1 (20.1.71)
    [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	0.50000	0.50000	3	0,m_y,-m_y	0.0	-1.75	1.75	2.47

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	0,m_y,-m_y	0.00000	-1.75000	1.75000
2	0.50000	0.00000	0.50000	-m_y,0,m_y	1.75000	0.00000	-1.75000
3	0.50000	0.50000	0.00000	m_y,-m_y,0	-1.75000	1.75000	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+	3	3	special	primary	1

Comments:

NPD
Not all possible models corresponding to single irrep orderings were checked.
unit cell parameters taken from pure Cu compound (icsd 628356)
moment components given non-significant digits to correspond to reported moment modulus.
Moment modulus: 2.5(3)

Comments (symmetry):

1k magnetic structure

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

Mn3Cu0.5Ge0.5N (#0.74)

Mn₃Cu_0.5Ge_0.5N (#0.74)