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+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
7	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Se1_1	Se	0.13119	0.39357	0.39357	8
Se1_2	Se	0.03547	0.60642	0.89358	8
Se1_3	Se	0.29786	0.10642	0.60642	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.00000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	1.00000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-1.00000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.00000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.16667	0.00000	0.50000	m_x,m_y,m_z	1.00000
2	0.66667	0.50000	0.50000	m_x,-m_y,-m_z	1.00000
3	0.83333	0.50000	0.00000	-m_x,m_y,-m_z	-1.00000
4	0.33333	0.00000	0.00000	-m_x,-m_y,m_z	-1.00000
5	0.83333	0.00000	0.50000	m_x,m_y,m_z	1.00000
6	0.33333	0.50000	0.50000	m_x,-m_y,-m_z	1.00000
7	0.16667	0.50000	0.00000	-m_x,m_y,-m_z	-1.00000
8	0.66667	0.00000	0.00000	-m_x,-m_y,m_z	-1.00000

Atom	x	y	z
1	0.13119	0.39357	0.39357
2	0.63119	0.10643	0.60643
3	0.86881	0.89357	0.10643
4	0.36881	0.60643	0.89357
5	0.86881	0.60643	0.60643
6	0.36881	0.89357	0.39357
7	0.13119	0.10643	0.89357
8	0.63119	0.39357	0.10643

Atom	x	y	z
1	0.03547	0.60642	0.89358
2	0.53547	0.89358	0.10642
3	0.96453	0.10642	0.60642
4	0.46453	0.39358	0.39358
5	0.96453	0.39358	0.10642
6	0.46453	0.10642	0.89358
7	0.03547	0.89358	0.39358
8	0.53547	0.60642	0.60642

Atom	x	y	z
1	0.29786	0.10642	0.60642
2	0.79786	0.39358	0.39358
3	0.70214	0.60642	0.89358
4	0.20214	0.89358	0.10642
5	0.70214	0.89358	0.39358
6	0.20214	0.60642	0.60642
7	0.29786	0.39358	0.10642
8	0.79786	0.10642	0.89358

Reference: L. M. Corliss, N. Elliott, J. M. Hastings, Journal of Applied Physics (1958) 29 391 - 392
DOI: 10.1063/1.1723149
Atomic positions from: ICSD #12959

Parent space group (paramagnetic phase): Pa-3 (#205)
Propagation vector(s):
k1 (1/3, 0, 0)
k2 (0, 0, 0)

Transition Temperature: 49 K

Lattice parameters of the magnetic unit cell:
19.28250 6.42750 6.42750 90.00 90.00 90.00
Transformation from parent structure: (3a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pbca (#61.433) (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: mmm.1 (8.1.24)
    [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	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	1.	0.0	0.0	1.00
Mn1_2	Mn	0.16667	0.00000	0.50000	8	m_x,m_y,m_z	1.	0.0	0.0	1.00

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.00000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	1.00000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-1.00000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.00000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.16667	0.00000	0.50000	m_x,m_y,m_z	1.00000
2	0.66667	0.50000	0.50000	m_x,-m_y,-m_z	1.00000
3	0.83333	0.50000	0.00000	-m_x,m_y,-m_z	-1.00000
4	0.33333	0.00000	0.00000	-m_x,-m_y,m_z	-1.00000
5	0.83333	0.00000	0.50000	m_x,m_y,m_z	1.00000
6	0.33333	0.50000	0.50000	m_x,-m_y,-m_z	1.00000
7	0.16667	0.50000	0.00000	-m_x,m_y,-m_z	-1.00000
8	0.66667	0.00000	0.00000	-m_x,-m_y,m_z	-1.00000

[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	presence
mDT4	6	1	special	primary	3
mGM2+GM3+	2	2	general	secondary	2	yes
mGM1+	1	1		secondary	1	yes

Comments:

NPD
Position structure used here is from another work at 293K.
Transition temperature from Chattopadhyay et al., Solid State Communic. 63, 65 (1987)
Mn magnitude is not reported. Here an arbitrary magnitude is used.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim small extended (k,-k) irrep along a special direction as primary
Two seconday irreps corresponding to k=0 (third harmonic) are also present in the spin arrangement to produce a square like modulation.

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

MnSe2 (#1.0.47)

MnSe₂ (#1.0.47)