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,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 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	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
P1	P	0.37600	0.25000	0.13590	4
O1	O	0.40010	0.25000	0.64700	4
O2	O	0.20360	0.25000	0.01580	4
O3	O	0.05030	0.25000	0.47570	4
O4	O	0.36870	0.05820	0.25820	8

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.77000	3.36000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	0.77000	-3.36000
3	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.77000	3.36000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-0.77000	-3.36000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.15020	0.25000	0.71120	m_x,0,m_z	4.22000
2	0.65020	0.25000	0.78880	m_x,0,-m_z	-4.22000
3	0.84980	0.75000	0.28880	m_x,0,m_z	4.22000
4	0.34980	0.75000	0.21120	m_x,0,-m_z	-4.22000

Atom	x	y	z
1	0.37600	0.25000	0.13590
2	0.87600	0.25000	0.36410
3	0.62400	0.75000	0.86410
4	0.12400	0.75000	0.63590

Atom	x	y	z
1	0.40010	0.25000	0.64700
2	0.90010	0.25000	0.85300
3	0.59990	0.75000	0.35300
4	0.09990	0.75000	0.14700

Atom	x	y	z
1	0.20360	0.25000	0.01580
2	0.70360	0.25000	0.48420
3	0.79640	0.75000	0.98420
4	0.29640	0.75000	0.51580

Atom	x	y	z
1	0.05030	0.25000	0.47570
2	0.55030	0.25000	0.02430
3	0.94970	0.75000	0.52430
4	0.44970	0.75000	0.97570

Atom	x	y	z
1	0.36870	0.05820	0.25820
2	0.86870	0.44180	0.24180
3	0.63130	0.94180	0.74180
4	0.13130	0.55820	0.75820
5	0.63130	0.55820	0.74180
6	0.13130	0.94180	0.75820
7	0.36870	0.44180	0.25820
8	0.86870	0.05820	0.24180

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 #93580

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

Transition Temperature: 175 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
7.25480 6.44710 7.45700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnm'a' (#62.447) (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'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\|
Co1	Co	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	-0.77(9)	3.36(5)	3.45
Fe1	Fe	0.15020	0.25000	0.71120	4	m_x,0,m_z	0.0	0.0	4.22(5)	4.22

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.77000	3.36000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	0.77000	-3.36000
3	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.77000	3.36000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-0.77000	-3.36000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.15020	0.25000	0.71120	m_x,0,m_z	4.22000
2	0.65020	0.25000	0.78880	m_x,0,-m_z	-4.22000
3	0.84980	0.75000	0.28880	m_x,0,m_z	4.22000
4	0.34980	0.75000	0.21120	m_x,0,-m_z	-4.22000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	5

Comments:

NPD
Positional structure from a room temperature measurement

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
Weak FM is to be expected along x and is observed in macroscopic measurements

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

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

CoFePO5 (#0.262)

CoFePO₅ (#0.262)