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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
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+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
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
Si1	Si	0.09479	0.25000	0.42838	4
O1	O	0.09180	0.25000	0.76731	4
O2	O	0.44854	0.25000	0.21605	4
O3	O	0.16438	0.03313	0.28129	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	0.94000	3.74000	0.47000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	0.94000	-3.74000	-0.47000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.94000	3.74000	-0.47000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.94000	-3.74000	0.47000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.27597	0.25000	0.99115	0,m_y,0	3.64000
2	0.77597	0.25000	0.50885	0,-m_y,0	-3.64000
3	0.72403	0.75000	0.00885	0,m_y,0	3.64000
4	0.22403	0.75000	0.49115	0,-m_y,0	-3.64000

Atom	x	y	z
1	0.09479	0.25000	0.42838
2	0.59479	0.25000	0.07162
3	0.90521	0.75000	0.57162
4	0.40521	0.75000	0.92838

Atom	x	y	z
1	0.09180	0.25000	0.76731
2	0.59180	0.25000	0.73269
3	0.90820	0.75000	0.23269
4	0.40820	0.75000	0.26731

Atom	x	y	z
1	0.44854	0.25000	0.21605
2	0.94854	0.25000	0.28395
3	0.55146	0.75000	0.78395
4	0.05146	0.75000	0.71605

Atom	x	y	z
1	0.16438	0.03313	0.28129
2	0.66438	0.46687	0.21871
3	0.83562	0.53313	0.71871
4	0.33562	0.96687	0.78129
5	0.83562	0.96687	0.71871
6	0.33562	0.53313	0.78129
7	0.16438	0.46687	0.28129
8	0.66438	0.03313	0.21871

Reference: W. Lottermoser and H. Fuess, Physica Status Solidi (a) (1988) 109 589-595.
DOI: 10.1002/pssa.2211090226
Atomic positions from: ICSD #260092

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

Transition Temperature: 49.5 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
10.28640 5.98720 4.77850 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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\|
Co1	Co	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.94	3.74	0.47	3.88
Co2	Co	0.27597	0.25000	0.99115	4	0,m_y,0	0.0	3.64	0.0	3.64

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	0.94000	3.74000	0.47000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	0.94000	-3.74000	-0.47000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.94000	3.74000	-0.47000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.94000	-3.74000	0.47000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.27597	0.25000	0.99115	0,m_y,0	3.64000
2	0.77597	0.25000	0.50885	0,-m_y,0	-3.64000
3	0.72403	0.75000	0.00885	0,m_y,0	3.64000
4	0.22403	0.75000	0.49115	0,-m_y,0	-3.64000

[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	4

Comments:

NSD
Moment moduli: 3.9(1) for Co1 and 3.64(8) for Co2
Magnetic structures, similar but with different moments, are reported in the same reference for T=20K and 40K
A collinear model under the same symmetry was earlier proposed in (Nomura et al., J. Phys. Chem. Solids 25, 901 (1964))
Sazonov et al (Acta Cryst. (2009) B65, 664) report a similar model (see #0.219). The positional structure used here at 2.5K is from this reference.
Similar to Fe2SiO4 (see #0.221)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep active

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

Co2SiO4 (#0.218)

Co₂SiO₄ (#0.218)