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	0.3791	0.25000	0.1295	4
O1	O	0.0971	0.75000	0.1408	4
O2	O	0.7899	0.75000	-0.0017	4
O3	O	0.0518	0.25000	0.4784	4
O4	O	0.8675	0.4416	0.2473	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.89000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-3.89000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	3.89000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.89000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.34090	0.75000	0.21330	0,m_y,0	-4.22000
2	0.84090	0.75000	0.28670	0,-m_y,0	4.22000
3	0.65910	0.25000	0.78670	0,m_y,0	-4.22000
4	0.15910	0.25000	0.71330	0,-m_y,0	4.22000

Atom	x	y	z
1	0.37910	0.25000	0.12950
2	0.87910	0.25000	0.37050
3	0.62090	0.75000	0.87050
4	0.12090	0.75000	0.62950

Atom	x	y	z
1	0.09710	0.75000	0.14080
2	0.59710	0.75000	0.35920
3	0.90290	0.25000	0.85920
4	0.40290	0.25000	0.64080

Atom	x	y	z
1	0.78990	0.75000	0.99830
2	0.28990	0.75000	0.50170
3	0.21010	0.25000	0.00170
4	0.71010	0.25000	0.49830

Atom	x	y	z
1	0.05180	0.25000	0.47840
2	0.55180	0.25000	0.02160
3	0.94820	0.75000	0.52160
4	0.44820	0.75000	0.97840

Atom	x	y	z
1	0.86750	0.44160	0.24730
2	0.36750	0.05840	0.25270
3	0.13250	0.94160	0.75270
4	0.63250	0.55840	0.74730
5	0.13250	0.55840	0.75270
6	0.63250	0.94160	0.74730
7	0.86750	0.05840	0.24730
8	0.36750	0.44160	0.25270

Reference: J.K. Warner, A.K. Cheetham, D.E. Cox and R.B.V. Dreele, Journal of the American Chemical Society (1992) 114 6074-6080.
DOI: 10.1021/ja00041a027
Atomic positions from: ICSD #32641

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

Transition Temperature: 250 K
Experiment Temperature: 12.1 K

Lattice parameters of the magnetic unit cell:
7.3881 6.4142 7.4179 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\|
Fe1	Fe	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	3.89(3)	0.0	3.89
Fe2	Fe	0.3409	0.75000	0.2133	4	0,m_y,0	0.0	-4.22(3)	0.0	4.22

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.89000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-3.89000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	3.89000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.89000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.34090	0.75000	0.21330	0,m_y,0	-4.22000
2	0.84090	0.75000	0.28670	0,-m_y,0	4.22000
3	0.65910	0.25000	0.78670	0,m_y,0	-4.22000
4	0.15910	0.25000	0.71330	0,-m_y,0	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
mGM1+	1	1	primary	4

Comments:

Comments (symmetry):

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

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

Fe2PO5 (#0.263)

Fe₂PO₅ (#0.263)