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,-x,-z,-1	{ -6'⁺₀₀₁ \| 0 }
5	x,y,-z,-1	{ m'₀₀₁ \| 0 }
6	-y,x-y,-z,-1	{ -6'^-₀₀₁ \| 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+y,-x,-z,-1	-6'⁺₀₀₁
5	x,y,-z,-1	m'₀₀₁
6	-y,x-y,-z,-1	-6'^-₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	\|M\|
Mn4	Mn	0.19660	0.46820	0.00000	1.	3	m_x,m_y,0	3.02(8)	3.02
Mn5	Mn	0.80510	0.94220	0.50000	1.	3	m_x,m_y,0	3.02	3.02
Mn6	Mn	0.80560	0.53100	0.50000	1.	3	m_x,m_y,0	3.02	3.02

Label	Atom type	x	y	z	Occupancy	Multiplicity
Cu1	Cu	0.24890	0.08680	0.00000	0.709	3
Mn1	Mn	0.24890	0.08680	0.00000	0.291	3
Cu2	Cu	0.58940	0.50430	0.00000	0.914	3
Mn2	Mn	0.58940	0.50430	0.00000	0.086	3
Cu3	Cu	0.42060	0.50300	0.50000	0.846	3
Mn3	Mn	0.42060	0.50300	0.50000	0.154	3
As1	As	0.33100	0.33540	0.00000	1.	3
As2	As	0.67540	0.67210	0.50000	1.	3
As3	As	0.00000	0.00000	0.00000	1.	1
As4	As	0.33333	0.66667	0.50000	1.	1
As5	As	0.66667	0.33333	0.00000	1.	1

Atom	x	y	Symmetry constraints on M	M_x	M_y
1	0.19660	0.46820	m_x,m_y,0	3.02000	0.00000
2	0.53180	0.72840	-m_y,m_x-m_y,0	0.00000	3.02000
3	0.27160	0.80340	-m_x+m_y,-m_x,0	-3.02000	-3.02000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.80510	0.94220	0.50000	m_x,m_y,0	3.02000	0.00000
2	0.05780	0.86290	0.50000	-m_y,m_x-m_y,0	0.00000	3.02000
3	0.13710	0.19490	0.50000	-m_x+m_y,-m_x,0	-3.02000	-3.02000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.80560	0.53100	0.50000	m_x,m_y,0	3.02000	0.00000
2	0.46900	0.27460	0.50000	-m_y,m_x-m_y,0	0.00000	3.02000
3	0.72540	0.19440	0.50000	-m_x+m_y,-m_x,0	-3.02000	-3.02000

Atom	x	y
1	0.24890	0.08680
2	0.91320	0.16210
3	0.83790	0.75110

Atom	x	y
1	0.24890	0.08680
2	0.91320	0.16210
3	0.83790	0.75110

Atom	x	y
1	0.58940	0.50430
2	0.49570	0.08510
3	0.91490	0.41060

Atom	x	y
1	0.58940	0.50430
2	0.49570	0.08510
3	0.91490	0.41060

Atom	x	y	z
1	0.42060	0.50300	0.50000
2	0.49700	0.91760	0.50000
3	0.08240	0.57940	0.50000

Atom	x	y	z
1	0.42060	0.50300	0.50000
2	0.49700	0.91760	0.50000
3	0.08240	0.57940	0.50000

Atom	x	y
1	0.33100	0.33540
2	0.66460	0.99560
3	0.00440	0.66900

Atom	x	y	z
1	0.67540	0.67210	0.50000
2	0.32790	0.00330	0.50000
3	0.99670	0.32460	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.50000

Atom	x	y	z
1	0.66667	0.33333	0.00000

Reference: M.H. Karigerasi, K. Kang, A. Ramanathan, D.L. Gray, M.D. Frontzek, H. Cao, A. Schleife and D.P. Shoemaker, Physical Review Materials (2019) 3 111402.
DOI: 10.1103/physrevmaterials.3.111402
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-6 (#174)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 270 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
11.14180 11.14180 3.83110 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-6' (#174.135) (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' (22.3.81)
    [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\|
Mn4	Mn	0.19660	0.46820	0.00000	3	m_x,m_y,0	3.02(8)	3.02
Mn5	Mn	0.80510	0.94220	0.50000	3	m_x,m_y,0	3.02	3.02
Mn6	Mn	0.80560	0.53100	0.50000	3	m_x,m_y,0	3.02	3.02

Atom	x	y	Symmetry constraints on M	M_x	M_y
1	0.19660	0.46820	m_x,m_y,0	3.02000	0.00000
2	0.53180	0.72840	-m_y,m_x-m_y,0	0.00000	3.02000
3	0.27160	0.80340	-m_x+m_y,-m_x,0	-3.02000	-3.02000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.80510	0.94220	0.50000	m_x,m_y,0	3.02000	0.00000
2	0.05780	0.86290	0.50000	-m_y,m_x-m_y,0	0.00000	3.02000
3	0.13710	0.19490	0.50000	-m_x+m_y,-m_x,0	-3.02000	-3.02000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.80560	0.53100	0.50000	m_x,m_y,0	3.02000	0.00000
2	0.46900	0.27460	0.50000	-m_y,m_x-m_y,0	0.00000	3.02000
3	0.72540	0.19440	0.50000	-m_x+m_y,-m_x,0	-3.02000	-3.02000

[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	6

Comments:

NSD
Positional structure was included in the refinement but it is not reported. Here, the RT structure in the paramagnetic phase is used.

Comments (symmetry):

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

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

Cu0.82Mn1.18As (#0.278)

Cu_0.82Mn_1.18As (#0.278)