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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
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	{ m₁₀₀ \| 1/2 1/2 0 }
7	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
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
Ca1	Ca	0.00309	0.05929	0.35245	8
O1	O	0.19400	0.30160	0.02773	8
O2	O	0.93040	0.97800	0.16449	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	1.00000	0.10000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-1.00000	-0.10000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	1.00000	-0.10000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.00000	0.10000

Atom	x	y	z
1	0.00309	0.05929	0.35245
2	0.50309	0.44071	0.64755
3	0.99691	0.55929	0.14755
4	0.49691	0.94071	0.85245
5	0.99691	0.94071	0.64755
6	0.49691	0.55929	0.35245
7	0.00309	0.44071	0.85245
8	0.50309	0.05929	0.14755

Atom	x	y	z
1	0.19400	0.30160	0.02773
2	0.69400	0.19840	0.97227
3	0.80600	0.80160	0.47227
4	0.30600	0.69840	0.52773
5	0.80600	0.69840	0.97227
6	0.30600	0.80160	0.02773
7	0.19400	0.19840	0.52773
8	0.69400	0.30160	0.47227

Atom	x	y	z
1	0.93040	0.97800	0.16449
2	0.43040	0.52200	0.83551
3	0.06960	0.47800	0.33551
4	0.56960	0.02200	0.66449
5	0.06960	0.02200	0.83551
6	0.56960	0.47800	0.16449
7	0.93040	0.52200	0.66449
8	0.43040	0.97800	0.33551

Reference: D.G. Porter, V. Granata, F. Forte, S.D. Matteo, M. Cuoco, R. Fittipaldi, A. Vecchione and A. Bombardi, Physical Review B (2018) 98 125142.
DOI: 10.1103/physrevb.98.125142
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pbca (#61)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 110 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
5.38310 5.63180 11.72880 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pbca (#61.433) (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\|
Ru1	Ru	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	1.	0.1	1.00

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	1.00000	0.10000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-1.00000	-0.10000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	1.00000	-0.10000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.00000	0.10000

[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	3

Comments:

Resonant X-ray Diffraction @ Ru L3 absorption edge, I16 Diamond Light Source
Position structure from a determination at 90K
The absolute magnetic moment is unknown and so the moment scale is arbitrary.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry

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

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

Ca2RuO4 (#0.398)

Ca₂RuO₄ (#0.398)