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
Ca1	Ca	0.49030	0.10950	0.02360	8
Ga1	Ga	0.47240	0.25000	0.56520	4
O1	O	0.24800	0.98860	0.23800	8
O2	O	0.01700	0.14700	0.06700	8
O3	O	0.60200	0.25000	0.87700	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.60000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-3.60000
3	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-3.60000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	3.60000

Atom	x	y	z
1	0.49030	0.10950	0.02360
2	0.99030	0.39050	0.47640
3	0.50970	0.89050	0.97640
4	0.00970	0.60950	0.52360
5	0.50970	0.60950	0.97640
6	0.00970	0.89050	0.52360
7	0.49030	0.39050	0.02360
8	0.99030	0.10950	0.47640

Atom	x	y	z
1	0.47240	0.25000	0.56520
2	0.97240	0.25000	0.93480
3	0.52760	0.75000	0.43480
4	0.02760	0.75000	0.06520

Atom	x	y	z
1	0.24800	0.98860	0.23800
2	0.74800	0.51140	0.26200
3	0.75200	0.01140	0.76200
4	0.25200	0.48860	0.73800
5	0.75200	0.48860	0.76200
6	0.25200	0.01140	0.73800
7	0.24800	0.51140	0.23800
8	0.74800	0.98860	0.26200

Atom	x	y	z
1	0.01700	0.14700	0.06700
2	0.51700	0.35300	0.43300
3	0.98300	0.85300	0.93300
4	0.48300	0.64700	0.56700
5	0.98300	0.64700	0.93300
6	0.48300	0.85300	0.56700
7	0.01700	0.35300	0.06700
8	0.51700	0.14700	0.43300

Atom	x	y	z
1	0.60200	0.25000	0.87700
2	0.10200	0.25000	0.62300
3	0.39800	0.75000	0.12300
4	0.89800	0.75000	0.37700

Reference: V. Yu. Pomjakushin, A. M. Balagurov, T. V. Elzhov, D. V. Sheptyakov, P. Fischer, D. I. Khomskii, V. Yu. Yushankhai, A. M. Abakumov, M. G. Rozova, E. V. Antipov, M. V. Lobanov, S. J. L. Billinge, PHYSICAL REVIEW B (2002) 66 184412
DOI: 10.1103/PhysRevB.66.184412
Atomic positions from: ICSD #51464

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

Transition Temperature: 160 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
5.26770 15.29280 5.46790 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\|
Mn1	Mn	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	3.6	0.0	3.60

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.60000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-3.60000
3	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-3.60000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	3.60000

[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	3

Comments:

NPD
Position structure from determination at room temperature by another work
FM along x

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

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

Ca2MnGaO5 (#0.825)

Ca₂MnGaO₅ (#0.825)