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

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

Label	Atom type	x	y	z	Multiplicity
O1	O	0.00000	0.00000	0.00000	4
O2	O	0.16667	0.66667	0.32350	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.12300	0,m_y,0	0.00000	1.87000	0.00000
2	0.83333	0.33333	0.87700	0,m_y,0	0.00000	1.87000	0.00000
(1/2,0,1/2) + set click here to show and hide
3	0.66667	0.66667	0.62300	0,m_y,0	0.00000	1.87000	0.00000
4	0.33333	0.33333	0.37700	0,m_y,0	0.00000	1.87000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.16667	0.66667	0.62300	0,-m_y,0	0.00000	-1.87000	0.00000
6	0.83333	0.33333	0.37700	0,-m_y,0	0.00000	-1.87000	0.00000
(1/2,0,0)' + set click here to show and hide
7	0.66667	0.66667	0.12300	0,-m_y,0	0.00000	-1.87000	0.00000
8	0.33333	0.33333	0.87700	0,-m_y,0	0.00000	-1.87000	0.00000

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

Atom	x	y	z
1	0.16667	0.66667	0.32350
2	0.83333	0.33333	0.67650
(1/2,0,1/2) + set click here to show and hide
3	0.66667	0.66667	0.82350
4	0.33333	0.33333	0.17650
(0,0,1/2)' + set click here to show and hide
5	0.16667	0.66667	0.82350
6	0.83333	0.33333	0.17650
(1/2,0,0)' + set click here to show and hide
7	0.66667	0.66667	0.32350
8	0.33333	0.33333	0.67650

Reference: G. Sala, M. B. Stone, B. K. Rai, A. F. May, C. R. Dela Cruz, H. Suriya Arachchige, G. Ehlers, V. R. Fanelli, V. O. Garlea, M. D. Lumsden, D. Mandrus, A. D. Christianson, Phys. Rev. Mat. (2018) 2 114407-1 - 114407-9
DOI: 10.1103/PhysRevMaterials.2.114407
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (1/2, 0, 1/2)

Transition Temperature: 0.55 K
Experiment Temperature: 0.28 K

Lattice parameters of the magnetic unit cell:
7.66000 3.83000 12.00000 90.00 90.00 120.00
Transformation from parent structure: (2a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/m (#12.63) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b+c,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (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\|
Nd	Nd	0.16667	0.66667	0.12300	8	0,m_y,0	0.0	1.87(10)	0.0	1.87

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.12300	0,m_y,0	0.00000	1.87000	0.00000
2	0.83333	0.33333	0.87700	0,m_y,0	0.00000	1.87000	0.00000
(1/2,0,1/2) + set click here to show and hide
3	0.66667	0.66667	0.62300	0,m_y,0	0.00000	1.87000	0.00000
4	0.33333	0.33333	0.37700	0,m_y,0	0.00000	1.87000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.16667	0.66667	0.62300	0,-m_y,0	0.00000	-1.87000	0.00000
6	0.83333	0.33333	0.37700	0,-m_y,0	0.00000	-1.87000	0.00000
(1/2,0,0)' + set click here to show and hide
7	0.66667	0.66667	0.12300	0,-m_y,0	0.00000	-1.87000	0.00000
8	0.33333	0.33333	0.87700	0,-m_y,0	0.00000	-1.87000	0.00000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mL2-	1	3	primary	1

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
The active irrep has 3 k-vectors in its star. Multi-k arrangements of higher symmetry, which could equally fit the data, were not considered.

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

Nd2O3 (#1.648)

Nd₂O₃ (#1.648)