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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
4	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 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	2'₁₀₀
4	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.09230	0.08990	0.01780	4
F1	F	0.26670	0.14390	0.78090	4
F2	F	0.42110	0.18540	0.08710	4
F3	F	0.09180	0.34810	0.55640	4
F4	F	0.08070	0.59900	0.12900	4
F5	F	0.24790	0.38730	0.23260	4

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.16500	0.60260	0.42470	m_x,m_y,m_z	1.00000
2	0.83500	0.10260	0.07530	-m_x,m_y,-m_z	-1.00000
3	0.66500	0.89740	0.57530	-m_x,m_y,m_z	1.00000
4	0.33500	0.39740	0.92470	m_x,m_y,-m_z	-1.00000

Atom	x	y	z
1	0.09230	0.08990	0.01780
2	0.90770	0.58990	0.48220
3	0.59230	0.41010	0.98220
4	0.40770	0.91010	0.51780

Atom	x	y	z
1	0.26670	0.14390	0.78090
2	0.73330	0.64390	0.71910
3	0.76670	0.35610	0.21910
4	0.23330	0.85610	0.28090

Atom	x	y	z
1	0.42110	0.18540	0.08710
2	0.57890	0.68540	0.41290
3	0.92110	0.31460	0.91290
4	0.07890	0.81460	0.58710

Atom	x	y	z
1	0.09180	0.34810	0.55640
2	0.90820	0.84810	0.94360
3	0.59180	0.15190	0.44360
4	0.40820	0.65190	0.05640

Atom	x	y	z
1	0.08070	0.59900	0.12900
2	0.91930	0.09900	0.37100
3	0.58070	0.90100	0.87100
4	0.41930	0.40100	0.62900

Atom	x	y	z
1	0.24790	0.38730	0.23260
2	0.75210	0.88730	0.26740
3	0.74790	0.11270	0.76740
4	0.25210	0.61270	0.73260

Reference: H. Holler, W. Kurtz, D. Babel, W. Knop et al., Z. fur Naturforschung B (1982) 37 54 - 60
Atomic positions from: ICSD #31705

Parent space group (paramagnetic phase): P2₁2₁2₁ (#19)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 3.4 K
Experiment Temperature: 2.2 K

Lattice parameters of the magnetic unit cell:
13.93800 5.71100 4.94700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'2₁'2₁ (#19.27) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,-b;1/4,1/4,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'2'2 (6.3.19)
    [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	0.16500	0.60260	0.42470	4	m_x,m_y,m_z	0.0	0.0	1.	1.00

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.16500	0.60260	0.42470	m_x,m_y,m_z	1.00000
2	0.83500	0.10260	0.07530	-m_x,m_y,-m_z	-1.00000
3	0.66500	0.89740	0.57530	-m_x,m_y,m_z	1.00000
4	0.33500	0.39740	0.92470	m_x,m_y,-m_z	-1.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4	1	1	primary	3

Comments:

NPD
Room temperature positional structure
Modulus of the magnetic moment undetermined. Here, an arbitrary value is given.

Comments (symmetry):

1k
k-maximal magnetic symmetry (4 possible)
1-dim irrep primary
weak FM along b is symmetry dictated

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https://www.cryst.ehu.es

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

BaCrF5 (#0.303)

BaCrF₅ (#0.303)