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	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
3	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
4	z+1/4,y+1/4,x+1/4,-1	{ m'_-101 \| 1/4 1/4 1/4 }
5	x+1/4,z+1/4,y+1/4,-1	{ m'_01-1 \| 1/4 1/4 1/4 }
6	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
7	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
8	z+1/2,x+1/2,y+1/2,+1	{ 3⁺₁₁₁ \| 1/2 1/2 1/2 }
9	y+1/2,z+1/2,x+1/2,+1	{ 3^-₁₁₁ \| 1/2 1/2 1/2 }
10	z+3/4,y+3/4,x+3/4,-1	{ m'_-101 \| 3/4 3/4 3/4 }
11	x+3/4,z+3/4,y+3/4,-1	{ m'_01-1 \| 3/4 3/4 3/4 }
12	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	z,x,y,+1	3⁺₁₁₁
3	y,z,x,+1	3^-₁₁₁
4	z,y,x,-1	m'_-101
5	x,z,y,-1	m'_01-1
6	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
As1_1	As	0.08300	0.08300	0.08300	4
As1_2	As	0.41700	0.91700	0.58300	12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.37500	0.00000	0.25000	m_x,m_y,m_z	1.70000	0.60000	0.60000
2	0.25000	0.37500	0.00000	m_z,m_x,m_y	0.60000	1.70000	0.60000
3	0.00000	0.25000	0.37500	m_y,m_z,m_x	0.60000	0.60000	1.70000
4	0.50000	0.25000	0.62500	m_z,m_y,m_x	0.60000	0.60000	1.70000
5	0.62500	0.50000	0.25000	m_x,m_z,m_y	1.70000	0.60000	0.60000
6	0.25000	0.62500	0.50000	m_y,m_x,m_z	0.60000	1.70000	0.60000
(1/2,1/2,1/2) + set click here to show and hide
7	0.87500	0.50000	0.75000	m_x,m_y,m_z	1.70000	0.60000	0.60000
8	0.75000	0.87500	0.50000	m_z,m_x,m_y	0.60000	1.70000	0.60000
9	0.50000	0.75000	0.87500	m_y,m_z,m_x	0.60000	0.60000	1.70000
10	0.00000	0.75000	0.12500	m_z,m_y,m_x	0.60000	0.60000	1.70000
11	0.12500	0.00000	0.75000	m_x,m_z,m_y	1.70000	0.60000	0.60000
12	0.75000	0.12500	0.00000	m_y,m_x,m_z	0.60000	1.70000	0.60000

Atom	x	y	z
1	0.08300	0.08300	0.08300
2	0.33300	0.33300	0.33300
(1/2,1/2,1/2) + set click here to show and hide
3	0.58300	0.58300	0.58300
4	0.83300	0.83300	0.83300

Atom	x	y	z
1	0.41700	0.91700	0.58300
2	0.58300	0.41700	0.91700
3	0.91700	0.58300	0.41700
4	0.83300	0.16700	0.66700
5	0.66700	0.83300	0.16700
6	0.16700	0.66700	0.83300
(1/2,1/2,1/2) + set click here to show and hide
7	0.91700	0.41700	0.08300
8	0.08300	0.91700	0.41700
9	0.41700	0.08300	0.91700
10	0.33300	0.66700	0.16700
11	0.16700	0.33300	0.66700
12	0.66700	0.16700	0.33300

Reference: P. Burlet, J. Rossat-Mignod, R. Troc and Z. Henkie, Solid State Communications (1981) 39 745-749.
DOI: 10.1016/0038-1098(81)90449
Atomic positions from: ICSD #42168

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

Transition Temperature: 200 K

Lattice parameters of the magnetic unit cell:
8.49700 8.49700 8.49700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: R3c' (#161.71) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-c,-a+b,1/2a+1/2b+1/2c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 3m' (19.3.70)
    [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\|
U1	U	0.37500	0.00000	0.25000	12	m_x,m_y,m_z	1.7(3)	0.6(2)	0.6	1.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.37500	0.00000	0.25000	m_x,m_y,m_z	1.70000	0.60000	0.60000
2	0.25000	0.37500	0.00000	m_z,m_x,m_y	0.60000	1.70000	0.60000
3	0.00000	0.25000	0.37500	m_y,m_z,m_x	0.60000	0.60000	1.70000
4	0.50000	0.25000	0.62500	m_z,m_y,m_x	0.60000	0.60000	1.70000
5	0.62500	0.50000	0.25000	m_x,m_z,m_y	1.70000	0.60000	0.60000
6	0.25000	0.62500	0.50000	m_y,m_x,m_z	0.60000	1.70000	0.60000
(1/2,1/2,1/2) + set click here to show and hide
7	0.87500	0.50000	0.75000	m_x,m_y,m_z	1.70000	0.60000	0.60000
8	0.75000	0.87500	0.50000	m_z,m_x,m_y	0.60000	1.70000	0.60000
9	0.50000	0.75000	0.87500	m_y,m_z,m_x	0.60000	0.60000	1.70000
10	0.00000	0.75000	0.12500	m_z,m_y,m_x	0.60000	0.60000	1.70000
11	0.12500	0.00000	0.75000	m_x,m_z,m_y	1.70000	0.60000	0.60000
12	0.75000	0.12500	0.00000	m_y,m_x,m_z	0.60000	1.70000	0.60000

[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
mGM5	3	3	special	primary	3

Comments:

NSD and NPSD
A similar structure is also reported for the compound U3P4

Comments (symmetry):

1k magnetic structure
3-dim irrep active. 6 different possible MSGs depending on the order parameter direction (irrep epikernerls). The one realized is one of maximal symmetry.
Ferromagnetic and polar symmetry along the (1,1,1) direction.

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

U3As4 (#0.169)

U₃As₄ (#0.169)