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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
K1	K	0.31400	0.31400	0.00000	4
K2	K	0.85340	0.14660	0.00000	4
P1	P	0.13690	0.13690	0.28340	8
O1	O	0.00000	0.00000	0.33510	4
O2	O	0.13660	0.13660	0.15180	8
O3_1	O	0.30210	0.07910	0.34340	8
O3_2	O	0.42090	0.80210	0.84340	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.25000	m_x,m_y,0	3.03000
2	0.50000	0.00000	0.25000	-m_x,m_y,0	-3.03000
3	0.50000	0.00000	0.75000	m_x,-m_y,0	3.03000
4	0.00000	0.50000	0.75000	-m_x,-m_y,0	-3.03000

Atom	x	y	z
1	0.31400	0.31400	0.00000
2	0.18600	0.81400	0.50000
3	0.81400	0.18600	0.50000
4	0.68600	0.68600	0.00000

Atom	x	y	z
1	0.85340	0.14660	0.00000
2	0.64660	0.64660	0.50000
3	0.35340	0.35340	0.50000
4	0.14660	0.85340	0.00000

Atom	x	y	z
1	0.13690	0.13690	0.28340
2	0.36310	0.63690	0.21660
3	0.36310	0.63690	0.78340
4	0.13690	0.13690	0.71660
5	0.63690	0.36310	0.21660
6	0.86310	0.86310	0.28340
7	0.86310	0.86310	0.71660
8	0.63690	0.36310	0.78340

Atom	x	y	z
1	0.00000	0.00000	0.33510
2	0.50000	0.50000	0.16490
3	0.50000	0.50000	0.83510
4	0.00000	0.00000	0.66490

Atom	x	y	z
1	0.13660	0.13660	0.15180
2	0.36340	0.63660	0.34820
3	0.36340	0.63660	0.65180
4	0.13660	0.13660	0.84820
5	0.63660	0.36340	0.34820
6	0.86340	0.86340	0.15180
7	0.86340	0.86340	0.84820
8	0.63660	0.36340	0.65180

Atom	x	y	z
1	0.30210	0.07910	0.34340
2	0.19790	0.57910	0.15660
3	0.19790	0.57910	0.84340
4	0.30210	0.07910	0.65660
5	0.80210	0.42090	0.15660
6	0.69790	0.92090	0.34340
7	0.69790	0.92090	0.65660
8	0.80210	0.42090	0.84340

Atom	x	y	z
1	0.42090	0.80210	0.84340
2	0.07910	0.30210	0.65660
3	0.07910	0.30210	0.34340
4	0.42090	0.80210	0.15660
5	0.92090	0.69790	0.65660
6	0.57910	0.19790	0.84340
7	0.57910	0.19790	0.15660
8	0.92090	0.69790	0.34340

Reference: M. Sale, M. Avdeev, Z. Mohamed, C.D. Ling and P. Barpanda, Dalton Transactions (2017) 46 6409-6416.
DOI: 10.1039/c7dt00978j
Atomic positions from: ICSD #257608

Parent space group (paramagnetic phase): P4₂/mnm (#136)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 11 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
7.88550 7.88550 11.23780 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'nm (#58.395) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,a,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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	0.50000	0.25000	4	m_x,m_y,0	3.03(3)	0.0	0.0	3.03

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.25000	m_x,m_y,0	3.03000
2	0.50000	0.00000	0.25000	-m_x,m_y,0	-3.03000
3	0.50000	0.00000	0.75000	m_x,-m_y,0	3.03000
4	0.00000	0.50000	0.75000	-m_x,-m_y,0	-3.03000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5-	2	2	special	primary	2

Comments:

NPD
The data was unsensitive to the direction on the xy plane of the collinear arrangement of spins, and it was taken arbitrarily along the a axis.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
2-dim irrep as primary active. The direction of the OP is undetermined, and it was only fixed through an arbitrary choice, which corresponds to one of the maximal MSG

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

K2CoP2O7 (#0.230)

K₂CoP₂O₇ (#0.230)