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,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
3	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
4	-x,-y+1/2,z,+1	{ 2₀₀₁ \| 0 1/2 0 }
5	y+3/4,-x+1/4,-z+3/4,+1	{ -4⁺₀₀₁ \| 3/4 1/4 3/4 }
6	-y+1/4,x+1/4,-z+3/4,+1	{ -4^-₀₀₁ \| 1/4 1/4 3/4 }
7	y+1/4,x+1/4,z+1/4,+1	{ m_1-10 \| 1/4 1/4 1/4 }
8	-y+3/4,-x+1/4,z+1/4,+1	{ m₁₁₀ \| 3/4 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,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
11	x,-y,-z+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 }
12	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
13	y+1/4,-x+3/4,-z+1/4,+1	{ -4⁺₀₀₁ \| 1/4 3/4 1/4 }
14	-y+3/4,x+3/4,-z+1/4,+1	{ -4^-₀₀₁ \| 3/4 3/4 1/4 }
15	y+3/4,x+3/4,z+3/4,+1	{ m_1-10 \| 3/4 3/4 3/4 }
16	-y+1/4,-x+3/4,z+3/4,+1	{ m₁₁₀ \| 1/4 3/4 3/4 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	x,-y,-z,+1	2₁₀₀
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_1-10
8	-y,-x,z,+1	m₁₁₀

Label	Atom type	x	y	z	Multiplicity
Ge1_1	Ge	0.37500	0.00000	0.25000	8
Ge1_2	Ge	0.00000	0.25000	0.37500	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.57000	0.57000	0.57000	m_x,m_y,m_z	0.00000	0.00000	1.55000
2	0.93000	0.57000	0.43000	-m_x,m_y,-m_z	0.00000	0.00000	-1.55000
3	0.07000	0.93000	0.43000	m_x,-m_y,-m_z	0.00000	0.00000	-1.55000
4	0.43000	0.93000	0.57000	-m_x,-m_y,m_z	0.00000	0.00000	1.55000
5	0.32000	0.68000	0.18000	-m_y,m_x,m_z	0.00000	0.00000	1.55000
6	0.68000	0.82000	0.18000	m_y,-m_x,m_z	0.00000	0.00000	1.55000
7	0.82000	0.82000	0.82000	-m_y,-m_x,-m_z	0.00000	0.00000	-1.55000
8	0.18000	0.68000	0.82000	m_y,m_x,-m_z	0.00000	0.00000	-1.55000
(1/2,1/2,1/2) + set click here to show and hide
9	0.07000	0.07000	0.07000	m_x,m_y,m_z	0.00000	0.00000	1.55000
10	0.43000	0.07000	0.93000	-m_x,m_y,-m_z	0.00000	0.00000	-1.55000
11	0.57000	0.43000	0.93000	m_x,-m_y,-m_z	0.00000	0.00000	-1.55000
12	0.93000	0.43000	0.07000	-m_x,-m_y,m_z	0.00000	0.00000	1.55000
13	0.82000	0.18000	0.68000	-m_y,m_x,m_z	0.00000	0.00000	1.55000
14	0.18000	0.32000	0.68000	m_y,-m_x,m_z	0.00000	0.00000	1.55000
15	0.32000	0.32000	0.32000	-m_y,-m_x,-m_z	0.00000	0.00000	-1.55000
16	0.68000	0.18000	0.32000	m_y,m_x,-m_z	0.00000	0.00000	-1.55000

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

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

Reference: A. Morozkin, O. Isnard, R. Nirmala and S. Malik, Journal of Alloys and Compounds (2009) 486 497-500.
DOI: 10.1016/j.jallcom.2009.06.191
Atomic positions from: same reference

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

Transition Temperature: 5 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
9.127 9.127 9.127 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: I-42d (#122.333) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-a,c;0,1/4,7/8)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -42m.1 (14.1.48)
    [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	0.57000	0.57000	0.57000	16	m_x,m_y,m_z	0.0	0.0	1.55(4)	1.55

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.57000	0.57000	0.57000	m_x,m_y,m_z	0.00000	0.00000	1.55000
2	0.93000	0.57000	0.43000	-m_x,m_y,-m_z	0.00000	0.00000	-1.55000
3	0.07000	0.93000	0.43000	m_x,-m_y,-m_z	0.00000	0.00000	-1.55000
4	0.43000	0.93000	0.57000	-m_x,-m_y,m_z	0.00000	0.00000	1.55000
5	0.32000	0.68000	0.18000	-m_y,m_x,m_z	0.00000	0.00000	1.55000
6	0.68000	0.82000	0.18000	m_y,-m_x,m_z	0.00000	0.00000	1.55000
7	0.82000	0.82000	0.82000	-m_y,-m_x,-m_z	0.00000	0.00000	-1.55000
8	0.18000	0.68000	0.82000	m_y,m_x,-m_z	0.00000	0.00000	-1.55000
(1/2,1/2,1/2) + set click here to show and hide
9	0.07000	0.07000	0.07000	m_x,m_y,m_z	0.00000	0.00000	1.55000
10	0.43000	0.07000	0.93000	-m_x,m_y,-m_z	0.00000	0.00000	-1.55000
11	0.57000	0.43000	0.93000	m_x,-m_y,-m_z	0.00000	0.00000	-1.55000
12	0.93000	0.43000	0.07000	-m_x,-m_y,m_z	0.00000	0.00000	1.55000
13	0.82000	0.18000	0.68000	-m_y,m_x,m_z	0.00000	0.00000	1.55000
14	0.18000	0.32000	0.68000	m_y,-m_x,m_z	0.00000	0.00000	1.55000
15	0.32000	0.32000	0.32000	-m_y,-m_x,-m_z	0.00000	0.00000	-1.55000
16	0.68000	0.18000	0.32000	m_y,m_x,-m_z	0.00000	0.00000	-1.55000

[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
mGM1	1	1		secondary	1	yes

Comments:

NPD
Two magnetic transitions at 12K and 6K are observed.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
A secondary 1-dim irrep is allowed and is involved in the proposed spin arrangement
This collinear arrangement of this model requires a very specific combination of spin modes corresponding to the primary irrep with the one associated with the secondary irrep mGM1, which keeps the cubic symmetry. This is very unusual.
Apparently models corresponding to single irrep order parameters were not considered and/or checked.

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

Ce4Ge3 (#0.448)

Ce₄Ge₃ (#0.448)