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+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,+1	m₀₁₀
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.2031	4
B2	B	0.0859	0.5859	0.50000	4
B3_1	B	0.1767	0.0382	0.50000	4
B3_2	B	0.9618	0.1767	0.50000	4

Atom	x	y	Symmetry constraints on M	M_z
1	0.31830	0.81830	0,0,m_z	8.20000
2	0.81830	0.68170	0,0,-m_z	-8.20000
3	0.18170	0.31830	0,0,m_z	8.20000
4	0.68170	0.18170	0,0,-m_z	-8.20000

Atom	x	y	z
1	0.00000	0.00000	0.20310
2	0.50000	0.50000	0.79690
3	0.50000	0.50000	0.20310
4	0.00000	0.00000	0.79690

Atom	x	y	z
1	0.08590	0.58590	0.50000
2	0.58590	0.91410	0.50000
3	0.41410	0.08590	0.50000
4	0.91410	0.41410	0.50000

Atom	x	y	z
1	0.17670	0.03820	0.50000
2	0.67670	0.46180	0.50000
3	0.32330	0.53820	0.50000
4	0.82330	0.96180	0.50000

Atom	x	y	z
1	0.96180	0.17670	0.50000
2	0.46180	0.32330	0.50000
3	0.53820	0.67670	0.50000
4	0.03820	0.82330	0.50000

Reference: G. Will, W. Schäfer, F. Pfeiffer, F. Elf and J. Etourneau, Journal of the Less Common Metals (1981) 82 349-355.
DOI: 10.1016/0022-5088(81)90238-1
Atomic positions from: ICSD #68649

Parent space group (paramagnetic phase): P4/mbm (#127)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 13.2(2) K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
7.071 7.071 4.000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pb'am (#55.355) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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	0.3183	0.8183	0.00000	4	0,0,m_z	0.0	0.0	8.2(6)	8.20

Atom	x	y	Symmetry constraints on M	M_z
1	0.31830	0.81830	0,0,m_z	8.20000
2	0.81830	0.68170	0,0,-m_z	-8.20000
3	0.18170	0.31830	0,0,m_z	8.20000
4	0.68170	0.18170	0,0,-m_z	-8.20000

[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
Position structure from a determination at 300K

Comments (symmetry):

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

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https://www.cryst.ehu.es

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

ErB4 (#0.468)

ErB₄ (#0.468)