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,-x+y,z+1/2,+1	{ m₂₁₀ \| 0 0 1/2 }
5	x-y,-y,z+1/2,+1	{ m₁₂₀ \| 0 0 1/2 }
6	y,x,z+1/2,+1	{ m_1-10 \| 0 0 1/2 }
7	x-y,x,z+1/2,-1	{ 6'⁺₀₀₁ \| 0 0 1/2 }
8	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
9	y,-x+y,z+1/2,-1	{ 6'^-₀₀₁ \| 0 0 1/2 }
10	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
11	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
12	x,x-y,z,-1	{ m'₀₁₀ \| 0 }

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,-x+y,z,+1	m₂₁₀
5	x-y,-y,z,+1	m₁₂₀
6	y,x,z,+1	m_1-10
7	x-y,x,z,-1	6'⁺₀₀₁
8	-x,-y,z,-1	2'₀₀₁
9	y,-x+y,z,-1	6'^-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
Mo1	Mo	0.1461(1)	0.8538(9)	0.2496(3)	6
O1	O	0.00000	0.00000	0.3918(3)	2
O2	O	0.33333	0.66667	0.1455(3)	2
O3	O	0.4876(8)	0.5123(2)	0.3654(2)	6
O4	O	0.16730	0.83270	0.6331(3)	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.94880	0,0,m_z	0.00000	0.00000	3.44000
2	0.66667	0.33334	0.44880	0,0,-m_z	0.00000	0.00000	-3.44000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.51220	0,0,m_z	0.00000	0.00000	3.35000
2	0.66667	0.33334	0.01220	0,0,-m_z	0.00000	0.00000	-3.35000

Atom	x	y	z
1	0.14610	0.85380	0.24960
2	0.14620	0.29230	0.24960
3	0.70770	0.85390	0.24960
4	0.85390	0.70770	0.74960
5	0.29230	0.14620	0.74960
6	0.85380	0.14610	0.74960

Atom	x	y	z
1	0.00000	0.00000	0.39180
2	0.00000	0.00000	0.89180

Atom	x	y	z
1	0.33333	0.66667	0.14550
2	0.66667	0.33334	0.64550

Atom	x	y	z
1	0.48760	0.51230	0.36540
2	0.48770	0.97530	0.36540
3	0.02470	0.51240	0.36540
4	0.51240	0.02470	0.86540
5	0.97530	0.48770	0.86540
6	0.51230	0.48760	0.86540

Atom	x	y	z
1	0.16730	0.83270	0.63310
2	0.16730	0.33460	0.63310
3	0.66540	0.83270	0.63310
4	0.83270	0.66540	0.13310
5	0.33460	0.16730	0.13310
6	0.83270	0.16730	0.13310

Reference: Y.S. Tang, S.M. Wang, L. Lin, C. Li, S.H. Zheng, C.F. Li, J.H. Zhang, Z.B. Yan, X.P. Jiang and J.-M. Liu, Physical Review B (2019) 100 134112.
DOI: 10.1103/physrevb.100.134112
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃mc (#186)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 39 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
5.7658(3) 5.7658 9.9053 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6₃'m'c (#186.205) (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: 6'mm' (25.3.93)
    [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	0.33333	0.66667	0.9488(1)	2	0,0,m_z	0.0	0.0	3.44(1)	3.44
Co2	Co	0.33333	0.66667	0.5122(4)	2	0,0,m_z	0.0	0.0	3.35(1)	3.35

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.94880	0,0,m_z	0.00000	0.00000	3.44000
2	0.66667	0.33334	0.44880	0,0,-m_z	0.00000	0.00000	-3.44000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.51220	0,0,m_z	0.00000	0.00000	3.35000
2	0.66667	0.33334	0.01220	0,0,-m_z	0.00000	0.00000	-3.35000

[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	2

Comments:

NPD
See entry #0.332 for another structure model of this phase

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep primary

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

Co2Mo3O8 (#0.338)

Co₂Mo₃O₈ (#0.338)