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,-x+y,-z,+1	{ 2₀₁₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,x-y,z,+1	{ m₀₁₀ \| 0 }
5	x,x-y,-z+1/2,-1	{ 2'₂₁₀ \| 0 0 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x,-x+y,z+1/2,-1	{ m'₂₁₀ \| 0 0 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-x+y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,x-y,z,+1	m₀₁₀
5	x,x-y,-z,-1	2'₂₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-x+y,z,-1	m'₂₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
As1	As	0.33333	0.66667	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.83880	0.67760	0.25000	m_x,m_y,0	3.00000	3.00000
2	0.16120	0.83880	0.75000	-m_x,-m_x+m_y,0	-3.00000	0.00000
3	0.16120	0.32240	0.75000	m_x,m_y,0	3.00000	3.00000
4	0.83880	0.16120	0.25000	-m_x,-m_x+m_y,0	-3.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.32240	0.16120	0.25000	0,m_y,0	0.00000	-3.00000	0.00000
2	0.67760	0.83880	0.75000	0,m_y,0	0.00000	-3.00000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66667	0.33334	0.75000

Reference: P.J. Brown, V. Nunez, F. Tasset, J.B. Forsyth and P. Radhakrishna, Journal of Physics: Condensed Matter (1990) 2 9409-9422.
DOI: 10.1088/0953-8984/2/47/015
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 420 K
Experiment Temperature: 200 K

Lattice parameters of the magnetic unit cell:
5.66500 5.66500 4.53100 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmc'm' (#63.463) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,2a+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\|
Mn1_1	Mn	0.83880	0.67760	0.25000	4	m_x,m_y,0	3.00(1)	3.	0.0	3.00
Mn1_2	Mn	0.32240	0.16120	0.25000	2	0,m_y,0	0.0	-3.	0.0	3.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.83880	0.67760	0.25000	m_x,m_y,0	3.00000	3.00000
2	0.16120	0.83880	0.75000	-m_x,-m_x+m_y,0	-3.00000	0.00000
3	0.16120	0.32240	0.75000	m_x,m_y,0	3.00000	3.00000
4	0.83880	0.16120	0.25000	-m_x,-m_x+m_y,0	-3.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.32240	0.16120	0.25000	0,m_y,0	0.00000	-3.00000	0.00000
2	0.67760	0.83880	0.75000	0,m_y,0	0.00000	-3.00000	0.00000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM6+	2	2	special	primary	3

Comments:

NSD with polarization analysis
Positional structure from a RT model of a material with slightly different stoichiometry.

Comments (symmetry):

1k magnetic structure
The MSG corresponding to the model reported in the original reference is corrected here.
2-dim irrep along a special direction.
Another model with MSG Cm'cm'(-b,2a+b,c) is reported to have a similar goodness of fit (see #0.280). It corresponds to the other possible special direction with higher symmetry of the same 2-dim irrep.
weak FM is expected along b

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

Mn3As (#0.279)

Mn₃As (#0.279)