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	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	x-y,-y,-z+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 }
5	y,x,-z+1/2,+1	{ 2₁₁₀ \| 0 0 1/2 }
6	-x,-x+y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	y,-x+y,-z,-1	{ -3'⁺₀₀₁ \| 0 }
9	x-y,x,-z,-1	{ -3'^-₀₀₁ \| 0 }
10	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }
11	-y,-x,z+1/2,-1	{ m'₁₁₀ \| 0 0 1/2 }
12	x,x-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	x-y,-y,-z,+1	2₁₀₀
5	y,x,-z,+1	2₁₁₀
6	-x,-x+y,-z,+1	2₀₁₀
7	-x,-y,-z,-1	-1'
8	y,-x+y,-z,-1	-3'⁺₀₀₁
9	x-y,x,-z,-1	-3'^-₀₀₁
10	-x+y,y,z,-1	m'₁₀₀
11	-y,-x,z,-1	m'₁₁₀
12	x,x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00000	0.00000	0.35750	4
O1	O	0.30000	0.00000	0.25000	6
O2	O	0.33400	0.29500	0.08840	12

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.01810	0,0,m_z	5.90000
2	0.66666	0.33333	0.48190	0,0,-m_z	-5.90000
3	0.66667	0.33333	0.98190	0,0,-m_z	-5.90000
4	0.33334	0.66667	0.51810	0,0,m_z	5.90000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.29700	0,0,m_z	5.90000
2	0.66666	0.33333	0.20300	0,0,-m_z	-5.90000
3	0.66667	0.33333	0.70300	0,0,-m_z	-5.90000
4	0.33334	0.66667	0.79700	0,0,m_z	5.90000

Atom	x	y	z
1	0.00000	0.00000	0.35750
2	0.00000	0.00000	0.14250
3	0.00000	0.00000	0.64250
4	0.00000	0.00000	0.85750

Atom	x	y	z
1	0.30000	0.00000	0.25000
2	0.00000	0.30000	0.25000
3	0.70000	0.70000	0.25000
4	0.70000	0.00000	0.75000
5	0.00000	0.70000	0.75000
6	0.30000	0.30000	0.75000

Atom	x	y	z
1	0.33400	0.29500	0.08840
2	0.70500	0.03900	0.08840
3	0.96100	0.66600	0.08840
4	0.03900	0.70500	0.41160
5	0.29500	0.33400	0.41160
6	0.66600	0.96100	0.41160
7	0.66600	0.70500	0.91160
8	0.29500	0.96100	0.91160
9	0.03900	0.33400	0.91160
10	0.96100	0.29500	0.58840
11	0.70500	0.66600	0.58840
12	0.33400	0.03900	0.58840

Reference: E. Bertaut, L. Corliss, F. Forrat, R. Aleonard and R. Pauthenet, Journal of Physics and Chemistry of Solids (1961) 21 234-251.
DOI: 10.1016/0022-3697(61)90103-2
Atomic positions from: ICSD #29216

Parent space group (paramagnetic phase): P-3c1 (#165)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 125 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.33500 5.33500 14.32000 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-3'c'1 (#165.94) (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: -3'm' (20.4.74)
    [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	0.33333	0.66667	0.01810	4	0,0,m_z	0.0	0.0	5.9	5.90
Mn2	Mn	0.33333	0.66667	0.29700	4	0,0,m_z	0.0	0.0	5.9	5.90

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.01810	0,0,m_z	5.90000
2	0.66666	0.33333	0.48190	0,0,-m_z	-5.90000
3	0.66667	0.33333	0.98190	0,0,-m_z	-5.90000
4	0.33334	0.66667	0.51810	0,0,m_z	5.90000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.29700	0,0,m_z	5.90000
2	0.66666	0.33333	0.20300	0,0,-m_z	-5.90000
3	0.66667	0.33333	0.70300	0,0,-m_z	-5.90000
4	0.33334	0.66667	0.79700	0,0,m_z	5.90000

[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	2

Comments:

NPD
Position structure from a determination at room temperature
Saturated spin-only (S=5/2) moments are assumed for the Mn sites.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
Linear magnetoelectricity is symmetry allowed

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

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