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,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 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	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
F1	F	0.00000	0.05300	0.25000	4
F2	F	0.29670	0.97730	0.17590	8
F3	F	0.02350	0.24540	0.96670	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.19000	-0.33000	-0.70000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	-2.19000	-0.33000	0.70000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,m_y,m_z	2.19000	-0.33000	-0.70000
4	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.19000	-0.33000	0.70000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-3.67000	0.59000	-0.23000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	3.67000	0.59000	0.23000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.00000	0.00000	m_x,m_y,m_z	-3.67000	0.59000	-0.23000
4	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	3.67000	0.59000	0.23000

Atom	x	y	z
1	0.00000	0.05300	0.25000
2	0.00000	0.94700	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.55300	0.25000
4	0.50000	0.44700	0.75000

Atom	x	y	z
1	0.29670	0.97730	0.17590
2	0.70330	0.97730	0.32410
3	0.70330	0.02270	0.82410
4	0.29670	0.02270	0.67590
(1/2,1/2,0) + set click here to show and hide
5	0.79670	0.47730	0.17590
6	0.20330	0.47730	0.32410
7	0.20330	0.52270	0.82410
8	0.79670	0.52270	0.67590

Atom	x	y	z
1	0.02350	0.24540	0.96670
2	0.97650	0.24540	0.53330
3	0.97650	0.75460	0.03330
4	0.02350	0.75460	0.46670
(1/2,1/2,0) + set click here to show and hide
5	0.52350	0.74540	0.96670
6	0.47650	0.74540	0.53330
7	0.47650	0.25460	0.03330
8	0.52350	0.25460	0.46670

Reference: P. Lacorre, G. Ferey, J. Pannetier, JOURNAL OF SOLID STATE CHEMISTRY (1992) 96 227 - 236
DOI: 10.1016/S0022-4596(05)80315-9
Atomic positions from: ICSD #80639

Parent space group (paramagnetic phase): C2/c (#15)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 40 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
7.75260 7.52280 7.44770 90.00 124.08 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2/c (#15.85) (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: 2/m.1 (5.1.12)
    [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\|
Cr1	Cr	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	2.19(5)	-0.330(32)	-0.70(8)	2.67
Cr2	Cr	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	-3.67(6)	0.59(32)	-0.23(10)	3.59

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.19000	-0.33000	-0.70000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	-2.19000	-0.33000	0.70000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,m_y,m_z	2.19000	-0.33000	-0.70000
4	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.19000	-0.33000	0.70000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-3.67000	0.59000	-0.23000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	3.67000	0.59000	0.23000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.00000	0.00000	m_x,m_y,m_z	-3.67000	0.59000	-0.23000
4	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	3.67000	0.59000	0.23000

[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	6

Comments:

NPD
FM along b

Comments (symmetry):

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

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

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Cr2F5 (#0.576)

Cr₂F₅ (#0.576)