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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
5	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
7	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
8	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 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
W1	W	0.00000	0.38725	0.25000	4
O1	O	0.24000	0.04090	0.59580	8
O2	O	0.27340	0.12710	0.06920	8
O3	O	0.27600	0.20350	0.58170	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.05640	0.25000	m_x,0,m_z	2.55000
2	0.50000	0.44360	0.75000	m_x,0,-m_z	-2.55000
3	0.00000	0.94360	0.75000	m_x,0,m_z	2.55000
4	0.50000	0.55640	0.25000	m_x,0,-m_z	-2.55000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.72420	0.25000	m_x,0,m_z	2.15000
2	0.50000	0.77580	0.75000	m_x,0,-m_z	-2.15000
3	0.00000	0.27580	0.75000	m_x,0,m_z	2.15000
4	0.50000	0.22420	0.25000	m_x,0,-m_z	-2.15000

Atom	x	y	z
1	0.00000	0.38725	0.25000
2	0.50000	0.11275	0.75000
3	0.00000	0.61275	0.75000
4	0.50000	0.88725	0.25000

Atom	x	y	z
1	0.24000	0.04090	0.59580
2	0.74000	0.45910	0.40420
3	0.76000	0.95910	0.40420
4	0.26000	0.54090	0.59580
5	0.76000	0.04090	0.90420
6	0.26000	0.45910	0.09580
7	0.24000	0.95910	0.09580
8	0.74000	0.54090	0.90420

Atom	x	y	z
1	0.27340	0.12710	0.06920
2	0.77340	0.37290	0.93080
3	0.72660	0.87290	0.93080
4	0.22660	0.62710	0.06920
5	0.72660	0.12710	0.43080
6	0.22660	0.37290	0.56920
7	0.27340	0.87290	0.56920
8	0.77340	0.62710	0.43080

Atom	x	y	z
1	0.27600	0.20350	0.58170
2	0.77600	0.29650	0.41830
3	0.72400	0.79650	0.41830
4	0.22400	0.70350	0.58170
5	0.72400	0.20350	0.91830
6	0.22400	0.29650	0.08170
7	0.27600	0.79650	0.08170
8	0.77600	0.70350	0.91830

Reference: H. Pinto, M. Melamud, H. Shaked, Acta (1977) 33 663 - 667
DOI: 10.1107/s0567739477001648
Atomic positions from: ICSD #1147

Parent space group (paramagnetic phase): Pbcn (#60)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 240 K

Lattice parameters of the magnetic unit cell:
4.57600 16.76600 4.96700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pbc'n' (#60.423) (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\|
Fe1	Fe	0.00000	0.05640	0.25000	4	m_x,0,m_z	0.0	0.0	2.55(7)	2.55
Fe2	Fe	0.00000	0.72420	0.25000	4	m_x,0,m_z	0.0	0.0	2.15(15)	2.15

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.05640	0.25000	m_x,0,m_z	2.55000
2	0.50000	0.44360	0.75000	m_x,0,-m_z	-2.55000
3	0.00000	0.94360	0.75000	m_x,0,m_z	2.55000
4	0.50000	0.55640	0.25000	m_x,0,-m_z	-2.55000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.72420	0.25000	m_x,0,m_z	2.15000
2	0.50000	0.77580	0.75000	m_x,0,-m_z	-2.15000
3	0.00000	0.27580	0.75000	m_x,0,m_z	2.15000
4	0.50000	0.22420	0.25000	m_x,0,-m_z	-2.15000

[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	4

Comments:

NPD
Alternative models with both Fe moments constrained to be equal and/or the mx components unconstrained to be zero are also reported (see #0.810) .

Comments (symmetry):

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

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

Fe2WO6 (#0.811)

Fe₂WO₆ (#0.811)