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+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
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	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	x,-y,-z,-1	2'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.60900	0.03700	0.75000	4
O2	O	0.69200	0.29800	0.05000	8

Atom	x	y	z	Symmetry constraints on M
1	0.48300	0.43100	0.75000	0,0,m_z
2	0.51700	0.56900	0.25000	0,0,m_z
3	0.01700	0.93100	0.75000	0,0,m_z
4	0.98300	0.06900	0.25000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.45000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.45000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.45000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.45000

Atom	x	y	z
1	0.60900	0.03700	0.75000
2	0.39100	0.96300	0.25000
3	0.89100	0.53700	0.75000
4	0.10900	0.46300	0.25000

Atom	x	y	z
1	0.69200	0.29800	0.05000
2	0.30800	0.70200	0.55000
3	0.30800	0.70200	0.95000
4	0.69200	0.29800	0.45000
5	0.80800	0.79800	0.45000
6	0.19200	0.20200	0.95000
7	0.19200	0.20200	0.55000
8	0.80800	0.79800	0.05000

Reference: E. F. Bertaut, G. Bassi, G. Buisson, P. Burlet, J. Chappert, A. Delapalme, J. Mareschal, G. Roult, R. Aleonard, R. Pauthenet, J. P. Rebouillat, JOURNAL OF APPLIED PHYSICS (1966) 37 1038 - 1039
DOI: 10.1063/1.1708325
Atomic positions from: ICSD #28487

Parent space group (paramagnetic phase): Pbnm (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 133 K
Experiment Temperature: 80 K

Lattice parameters of the magnetic unit cell:
5.22300 5.51600 7.51900 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;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\|
Er1	Er	0.48300	0.43100	0.75000	4	0,0,m_z	0.0	0.0	0.0	0.00
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	2.45	0.0	0.0	2.45

Atom	x	y	z	Symmetry constraints on M
1	0.48300	0.43100	0.75000	0,0,m_z
2	0.51700	0.56900	0.25000	0,0,m_z
3	0.01700	0.93100	0.75000	0,0,m_z
4	0.98300	0.06900	0.25000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.45000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.45000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.45000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.45000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

Comments:

NPD
Position structure at 293K from another publication
Non-standard setting Pbnm of the parent space group
Below 16.8K another phase exists where the Er moments also become ordered (see #0.590)
See also Bertaut et al., Solid State Commun. 5, 93 (1967).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
Irrep label used here refers to the standard setting Pnma of the parent space group
FM along c (Pbnm setting)

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

ErCrO3 (#0.591)

ErCrO₃ (#0.591)