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	{ 2₁₀₀ \| 0 0 1/2 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x,-y+1/2,z,+1	{ 2₀₀₁ \| 0 1/2 0 }
5	y+1/4,-x+3/4,-z+1/4,-1	{ -4'⁺₀₀₁ \| 1/4 3/4 1/4 }
6	-y+3/4,x+3/4,-z+1/4,-1	{ -4'^-₀₀₁ \| 3/4 3/4 1/4 }
7	-y+3/4,-x+1/4,z+1/4,-1	{ m'₁₁₀ \| 3/4 1/4 1/4 }
8	y+1/4,x+1/4,z+1/4,-1	{ m'_1-10 \| 1/4 1/4 1/4 }
(1/2,1/2,1/2) + set click here to show and hide
9	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
10	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
11	-x+1/2,y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
12	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
13	y+3/4,-x+1/4,-z+3/4,-1	{ -4'⁺₀₀₁ \| 3/4 1/4 3/4 }
14	-y+1/4,x+1/4,-z+3/4,-1	{ -4'^-₀₀₁ \| 1/4 1/4 3/4 }
15	-y+1/4,-x+3/4,z+3/4,-1	{ m'₁₁₀ \| 1/4 3/4 3/4 }
16	y+3/4,x+3/4,z+3/4,-1	{ m'_1-10 \| 3/4 3/4 3/4 }

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	y,-x,-z,-1	-4'⁺₀₀₁
6	-y,x,-z,-1	-4'^-₀₀₁
7	-y,-x,z,-1	m'₁₁₀
8	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Sb1_1	Sb	0.37500	0.00000	0.25000	8
Sb1_2	Sb	0.00000	0.25000	0.37500	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.57100	0.57100	0.57100	m_x,m_y,m_z	0.00000	0.00000	1.24000
2	0.57100	0.42900	0.92900	m_x,-m_y,-m_z	0.00000	0.00000	-1.24000
3	0.42900	0.07100	0.92900	-m_x,m_y,-m_z	0.00000	0.00000	-1.24000
4	0.42900	0.92900	0.57100	-m_x,-m_y,m_z	0.00000	0.00000	1.24000
5	0.82100	0.17900	0.67900	m_y,-m_x,-m_z	0.00000	0.00000	-1.24000
6	0.17900	0.32100	0.67900	-m_y,m_x,-m_z	0.00000	0.00000	-1.24000
7	0.17900	0.67900	0.82100	-m_y,-m_x,m_z	0.00000	0.00000	1.24000
8	0.82100	0.82100	0.82100	m_y,m_x,m_z	0.00000	0.00000	1.24000
(1/2,1/2,1/2) + set click here to show and hide
9	0.07100	0.07100	0.07100	m_x,m_y,m_z	0.00000	0.00000	1.24000
10	0.07100	0.92900	0.42900	m_x,-m_y,-m_z	0.00000	0.00000	-1.24000
11	0.92900	0.57100	0.42900	-m_x,m_y,-m_z	0.00000	0.00000	-1.24000
12	0.92900	0.42900	0.07100	-m_x,-m_y,m_z	0.00000	0.00000	1.24000
13	0.32100	0.67900	0.17900	m_y,-m_x,-m_z	0.00000	0.00000	-1.24000
14	0.67900	0.82100	0.17900	-m_y,m_x,-m_z	0.00000	0.00000	-1.24000
15	0.67900	0.17900	0.32100	-m_y,-m_x,m_z	0.00000	0.00000	1.24000
16	0.32100	0.32100	0.32100	m_y,m_x,m_z	0.00000	0.00000	1.24000

Atom	x	y	z
1	0.37500	0.00000	0.25000
2	0.62500	0.50000	0.25000
3	0.25000	0.37500	0.00000
4	0.75000	0.12500	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.87500	0.50000	0.75000
6	0.12500	0.00000	0.75000
7	0.75000	0.87500	0.50000
8	0.25000	0.62500	0.50000

Atom	x	y	z
1	0.00000	0.25000	0.37500
2	0.00000	0.75000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.87500
4	0.50000	0.25000	0.62500

Reference: R. Nirmala, A.V. Morozkin, O. Isnard, A.K. Nigam, Journal of Magnetism and Magnetic Materials (2009) 321 188 - 191
DOI: 10.1016/j.jmmm.2008.08.102
Atomic positions from: ICSD #162009

Parent space group (paramagnetic phase): I-43d (#220)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
9.56000 9.56000 9.56000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: I-4'2d' (#122.336) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,-1/4,1/8)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -4'2m' (14.4.51)
    [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\|
Ce1	Ce	0.57100	0.57100	0.57100	16	m_x,m_y,m_z	0.0	0.0	1.24(1)	1.24

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.57100	0.57100	0.57100	m_x,m_y,m_z	0.00000	0.00000	1.24000
2	0.57100	0.42900	0.92900	m_x,-m_y,-m_z	0.00000	0.00000	-1.24000
3	0.42900	0.07100	0.92900	-m_x,m_y,-m_z	0.00000	0.00000	-1.24000
4	0.42900	0.92900	0.57100	-m_x,-m_y,m_z	0.00000	0.00000	1.24000
5	0.82100	0.17900	0.67900	m_y,-m_x,-m_z	0.00000	0.00000	-1.24000
6	0.17900	0.32100	0.67900	-m_y,m_x,-m_z	0.00000	0.00000	-1.24000
7	0.17900	0.67900	0.82100	-m_y,-m_x,m_z	0.00000	0.00000	1.24000
8	0.82100	0.82100	0.82100	m_y,m_x,m_z	0.00000	0.00000	1.24000
(1/2,1/2,1/2) + set click here to show and hide
9	0.07100	0.07100	0.07100	m_x,m_y,m_z	0.00000	0.00000	1.24000
10	0.07100	0.92900	0.42900	m_x,-m_y,-m_z	0.00000	0.00000	-1.24000
11	0.92900	0.57100	0.42900	-m_x,m_y,-m_z	0.00000	0.00000	-1.24000
12	0.92900	0.42900	0.07100	-m_x,-m_y,m_z	0.00000	0.00000	1.24000
13	0.32100	0.67900	0.17900	m_y,-m_x,-m_z	0.00000	0.00000	-1.24000
14	0.67900	0.82100	0.17900	-m_y,m_x,-m_z	0.00000	0.00000	-1.24000
15	0.67900	0.17900	0.32100	-m_y,-m_x,m_z	0.00000	0.00000	1.24000
16	0.32100	0.32100	0.32100	m_y,m_x,m_z	0.00000	0.00000	1.24000

[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
mGM3	2	2	special	primary	2
mGM2	1	1		secondary	1	yes

Comments:

NPD
The symmetry of this structure does not allow FM along any direction, but a FM transition is reported at 5K, and no transition temperature into this new phase is given.
FM properties are also reported within this phase. They are inconsistent with the MSG of the proposed structure.
Not clear which method was used to enumerate and check possible models for the spin arrangement. Only the model that is proposed is mentioned.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
A significant weight of a secondary irrep spin mode is necessarily present in the spin arrangement that is proposed.
The collinearity of the model requires a very specific correlation between the amplitudes of the spin modes corresponding to the primary and the secondary irrep present in the structure.

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

Ce4Sb3 (#0.681)

Ce₄Sb₃ (#0.681)