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	0.37190	0.25000	0.14240	4
O1	O	0.39880	0.25000	0.64590	4
O2	O	0.19420	0.25000	0.02520	4
O3	O	0.04360	0.25000	0.47290	4
O4	O	0.36780	0.05660	0.26330	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.03000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-2.03000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	2.03000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.03000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.14430	0.25000	0.70740	0,m_y,0	4.09000
2	0.64430	0.25000	0.79260	0,-m_y,0	-4.09000
3	0.85570	0.75000	0.29260	0,m_y,0	4.09000
4	0.35570	0.75000	0.20740	0,-m_y,0	-4.09000

Atom	x	y	z
1	0.37190	0.25000	0.14240
2	0.87190	0.25000	0.35760
3	0.62810	0.75000	0.85760
4	0.12810	0.75000	0.64240

Atom	x	y	z
1	0.39880	0.25000	0.64590
2	0.89880	0.25000	0.85410
3	0.60120	0.75000	0.35410
4	0.10120	0.75000	0.14590

Atom	x	y	z
1	0.19420	0.25000	0.02520
2	0.69420	0.25000	0.47480
3	0.80580	0.75000	0.97480
4	0.30580	0.75000	0.52520

Atom	x	y	z
1	0.04360	0.25000	0.47290
2	0.54360	0.25000	0.02710
3	0.95640	0.75000	0.52710
4	0.45640	0.75000	0.97290

Atom	x	y	z
1	0.36780	0.05660	0.26330
2	0.86780	0.44340	0.23670
3	0.63220	0.55660	0.73670
4	0.13220	0.94340	0.76330
5	0.63220	0.94340	0.73670
6	0.13220	0.55660	0.76330
7	0.36780	0.44340	0.26330
8	0.86780	0.05660	0.23670

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 #93581

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

Transition Temperature: 178 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.18820 6.39240 7.48470 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\|
Ni1	Ni	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	2.03(4)	0.0	2.03
Fe1	Fe	0.14430	0.25000	0.70740	4	0,m_y,0	0.0	4.09(4)	0.0	4.09

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.03000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-2.03000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	2.03000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.03000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.14430	0.25000	0.70740	0,m_y,0	4.09000
2	0.64430	0.25000	0.79260	0,-m_y,0	-4.09000
3	0.85570	0.75000	0.29260	0,m_y,0	4.09000
4	0.35570	0.75000	0.20740	0,-m_y,0	-4.09000

[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

NiFePO5 (#0.261)

NiFePO₅ (#0.261)