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,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
5	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
6	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
8	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,0) + set click here to show and hide
9	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
10	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
11	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
12	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
13	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
14	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
15	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
16	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.00000	0.50000	0.75000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	4.61000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	-m_x,0,-m_z	-4.61000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,0,m_z	4.61000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.50000	0.50000	-m_x,0,-m_z	-4.61000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.75000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.50000	0.25000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.00000	0.75000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.25000

Reference: V. Pomjakushin, Acta Cryst. B (2024) 80 385 - 392
DOI: 10.1107/S205252062400756X
Atomic positions from: same reference

Parent space group (paramagnetic phase): Fm-3m (#225)
Propagation vector: k1 (1/2, 1/2, 1/2)

Transition Temperature: 115 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
5.45706 3.15147 6.23240 90.00000 125.66770 90.00000
Transformation from parent structure: (a/2+b/2-c,a/2-b/2,-a-b;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/c (#15.90) (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: 2/m1' (5.2.13)
    [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	0.00000	0.00000	0.00000	4	M_x,0,M_z	4.610(10)	0.0	0.0	4.61

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	4.61000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	-m_x,0,-m_z	-4.61000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,0,m_z	4.61000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.50000	0.50000	-m_x,0,-m_z	-4.61000	0.00000	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	presence
mL3+	2	2	special	primary	1
mL2+	1	1		secondary	1	no

Comments:

The fit in the alternative MSG C_c2/m gives the same goodness-of-fit and the same magnetic moment for MnO, where the allowed spin direction is only my, which is perpendicular to k1, similar to mx. This contrasts with the NiO structure (entry #1.800), where the structure must be C_c2/c.
The structure is described in the standard setting of the MSG.
Apart from the spin arrangement, the structure includes a small monoclinic strain with respect to the parent cubic phase.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary irrep
A symmetry-allowed secondary irrep component with moment components along z (in the standard setting used) is not present

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

MnO (#1.799)