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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.09800	0.25000	0.43300	4
O1	O	0.09200	0.25000	0.76900	4
O2	O	0.45500	0.25000	0.20900	4
O3	O	0.16500	0.03800	0.28700	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	2.85000	2.50000	0.65000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.85000	-2.50000	0.65000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-2.85000	2.50000	0.65000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	2.85000	-2.50000	0.65000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.28000	0.25000	0.98700	m_x,0,m_z	4.54000	1.12000
2	0.22000	0.75000	0.48700	-m_x,0,m_z	-4.54000	1.12000
3	0.72000	0.75000	0.01300	m_x,0,m_z	4.54000	1.12000
4	0.78000	0.25000	0.51300	-m_x,0,m_z	-4.54000	1.12000

Atom	x	y	z
1	0.09800	0.25000	0.43300
2	0.40200	0.75000	0.93300
3	0.90200	0.75000	0.56700
4	0.59800	0.25000	0.06700

Atom	x	y	z
1	0.09200	0.25000	0.76900
2	0.40800	0.75000	0.26900
3	0.90800	0.75000	0.23100
4	0.59200	0.25000	0.73100

Atom	x	y	z
1	0.45500	0.25000	0.20900
2	0.04500	0.75000	0.70900
3	0.54500	0.75000	0.79100
4	0.95500	0.25000	0.29100

Atom	x	y	z
1	0.16500	0.03800	0.28700
2	0.33500	0.96200	0.78700
3	0.83500	0.96200	0.71300
4	0.66500	0.03800	0.21300
5	0.66500	0.46200	0.21300
6	0.83500	0.53800	0.71300
7	0.33500	0.53800	0.78700
8	0.16500	0.46200	0.28700

Reference: W. Lottermoser and H. Fuess, Physica Status Solidi (a) (1988) 109 589-595.
DOI: 10.1002/pssa.2211090226
Atomic positions from: ICSD #88026

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

Transition Temperature: 47.1 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
10.59800 6.25700 4.90100 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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	2.85	2.5	0.65	3.85
Mn2	Mn	0.28000	0.25000	0.98700	4	m_x,0,m_z	4.54	0.0	1.12	4.68

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	2.85000	2.50000	0.65000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.85000	-2.50000	0.65000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-2.85000	2.50000	0.65000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	2.85000	-2.50000	0.65000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.28000	0.25000	0.98700	m_x,0,m_z	4.54000	1.12000
2	0.22000	0.75000	0.48700	-m_x,0,m_z	-4.54000	1.12000
3	0.72000	0.75000	0.01300	m_x,0,m_z	4.54000	1.12000
4	0.78000	0.25000	0.51300	-m_x,0,m_z	-4.54000	1.12000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	5

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep active
A model of lower symmetry with more than one irrep active was proposed in (Santoro et al., J. Phys. Chem. Solids 27, 655 (1964)). This alternative model according to this reference can be discarded.
Weak FM along c

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

Mn2SiO4 (#0.220)

Mn₂SiO₄ (#0.220)