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
Ta1	Ta	0.00000	0.00000	0.35000	4
O1	O	0.27000	0.00000	0.25000	6
O2	O	0.33000	0.30000	0.08000	12

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.01000	0,0,m_z	5.10000
2	0.66666	0.33333	0.49000	0,0,-m_z	-5.10000
3	0.66667	0.33333	0.99000	0,0,-m_z	-5.10000
4	0.33334	0.66667	0.51000	0,0,m_z	5.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.30000	0,0,m_z	4.80000
2	0.66666	0.33333	0.20000	0,0,-m_z	-4.80000
3	0.66667	0.33333	0.70000	0,0,-m_z	-4.80000
4	0.33334	0.66667	0.80000	0,0,m_z	4.80000

Atom	x	y	z
1	0.00000	0.00000	0.35000
2	0.00000	0.00000	0.15000
3	0.00000	0.00000	0.65000
4	0.00000	0.00000	0.85000

Atom	x	y	z
1	0.27000	0.00000	0.25000
2	0.00000	0.27000	0.25000
3	0.73000	0.73000	0.25000
4	0.73000	0.00000	0.75000
5	0.00000	0.73000	0.75000
6	0.27000	0.27000	0.75000

Atom	x	y	z
1	0.33000	0.30000	0.08000
2	0.70000	0.03000	0.08000
3	0.97000	0.67000	0.08000
4	0.03000	0.70000	0.42000
5	0.30000	0.33000	0.42000
6	0.67000	0.97000	0.42000
7	0.67000	0.70000	0.92000
8	0.30000	0.97000	0.92000
9	0.03000	0.33000	0.92000
10	0.97000	0.30000	0.58000
11	0.70000	0.67000	0.58000
12	0.33000	0.03000	0.58000

Reference: S. N. Panja, P. Manuel, S. Nair, PHYSICAL REVIEW B (2021) 103 014422
DOI: 10.1103/PhysRevB.103.014422
Atomic positions from: same reference

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

Transition Temperature: 110 K
Experiment Temperature: 1 K

Lattice parameters of the magnetic unit cell:
5.31000 5.31000 14.29000 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	0.01000	4	0,0,m_z	0.0	0.0	5.1(6)	5.10
Mn2	Mn	0.33333	0.66667	0.30000	4	0,0,m_z	0.0	0.0	4.8(8)	4.80

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.01000	0,0,m_z	5.10000
2	0.66666	0.33333	0.49000	0,0,-m_z	-5.10000
3	0.66667	0.33333	0.99000	0,0,-m_z	-5.10000
4	0.33334	0.66667	0.51000	0,0,m_z	5.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.33333	0.66667	0.30000	0,0,m_z	4.80000
2	0.66666	0.33333	0.20000	0,0,-m_z	-4.80000
3	0.66667	0.33333	0.70000	0,0,-m_z	-4.80000
4	0.33334	0.66667	0.80000	0,0,m_z	4.80000

[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
See #0.477 for a similar model of this structure at 4K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
Linear ME in accordance with its MSG

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Mn4Ta2O9 (#0.526)

Mn₄Ta₂O₉ (#0.526)