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+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
P1	P	0.38900	0.25000	0.13080	4
O1	O	0.41140	0.25000	0.63080	4
O2	O	0.23060	0.25000	0.99680	4
O3	O	0.06570	0.25000	0.47090	4
O4	O	0.37500	0.05640	0.25890	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.95000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-0.95000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	0.95000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.95000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.17320	0.25000	0.71230	0,m_y,0	4.28000
2	0.67320	0.25000	0.78770	0,-m_y,0	-4.28000
3	0.82680	0.75000	0.28770	0,m_y,0	4.28000
4	0.32680	0.75000	0.21230	0,-m_y,0	-4.28000

Atom	x	y	z
1	0.38900	0.25000	0.13080
2	0.88900	0.25000	0.36920
3	0.61100	0.75000	0.86920
4	0.11100	0.75000	0.63080

Atom	x	y	z
1	0.41140	0.25000	0.63080
2	0.91140	0.25000	0.86920
3	0.58860	0.75000	0.36920
4	0.08860	0.75000	0.13080

Atom	x	y	z
1	0.23060	0.25000	0.99680
2	0.73060	0.25000	0.50320
3	0.76940	0.75000	0.00320
4	0.26940	0.75000	0.49680

Atom	x	y	z
1	0.06570	0.25000	0.47090
2	0.56570	0.25000	0.02910
3	0.93430	0.75000	0.52910
4	0.43430	0.75000	0.97090

Atom	x	y	z
1	0.37500	0.05640	0.25890
2	0.87500	0.44360	0.24110
3	0.62500	0.55640	0.74110
4	0.12500	0.94360	0.75890
5	0.62500	0.94360	0.74110
6	0.12500	0.55640	0.75890
7	0.37500	0.44360	0.25890
8	0.87500	0.05640	0.24110

Reference: N.E. Khayati, R.C.E. Moursli, J. Rodriguez-Carvajal, G. Andre, N. Blanchard, F. Bouree, G. Collin and T. Roisnel, The European Physical Journal B (2001) 22 429-442.
DOI: 10.1007/s100510170093
Atomic positions from: ICSD #93582

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 195 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
7.51520 6.39480 7.17160 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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: 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\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.95(4)	0.0	0.95
Fe1	Fe	0.17320	0.25000	0.71230	4	0,m_y,0	0.0	4.28(4)	0.0	4.28

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.95000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-0.95000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	0.95000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.95000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.17320	0.25000	0.71230	0,m_y,0	4.28000
2	0.67320	0.25000	0.78770	0,-m_y,0	-4.28000
3	0.82680	0.75000	0.28770	0,m_y,0	4.28000
4	0.32680	0.75000	0.21230	0,-m_y,0	-4.28000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	4

Comments:

NPD
Positional structure from a room temperature measurement

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)

Bilbao Crystallographic Server
https://www.cryst.ehu.es

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

CuFePO5 (#0.260)

CuFePO₅ (#0.260)