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+3/4,+1	{ 2₁₀₀ \| 1/2 0 3/4 }
3	-x,y+1/2,-z+1/4,+1	{ 2₀₁₀ \| 0 1/2 1/4 }
4	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
6	x,-y+1/2,-z+1/4,-1	{ 2'₁₀₀ \| 0 1/2 1/4 }
7	-x+1/2,y,-z+3/4,-1	{ 2'₀₁₀ \| 1/2 0 3/4 }
8	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }

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
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,y,-z,-1	2'₀₁₀
8	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.00000	0.23900	0.39200	8
O1_2	O	0.76100	0.50000	0.64200	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	0.00000	0.58000	0.00000
2	0.50000	0.00000	0.75000	m_x,-m_y,0	0.00000	-0.58000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.50000	-m_x,-m_y,0	0.00000	-0.58000	0.00000
4	0.00000	0.50000	0.25000	-m_x,m_y,0	0.00000	0.58000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.62500	0,m_y,m_z	0.00000	0.73000	-0.45000
2	0.00000	0.75000	0.62500	0,m_y,-m_z	0.00000	0.73000	0.45000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.75000	0.12500	0,-m_y,-m_z	0.00000	-0.73000	0.45000
4	0.50000	0.25000	0.12500	0,-m_y,m_z	0.00000	-0.73000	-0.45000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.50000	0.87500	m_x,0,m_z	0.00000	0.00000	0.86000
2	0.75000	0.50000	0.87500	m_x,0,-m_z	0.00000	0.00000	-0.86000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.75000	0.00000	0.37500	-m_x,0,-m_z	0.00000	0.00000	-0.86000
4	0.25000	0.00000	0.37500	-m_x,0,m_z	0.00000	0.00000	0.86000

Atom	x	y	z
1	0.00000	0.23900	0.39200
2	0.50000	0.76100	0.35800
3	0.00000	0.73900	0.85800
4	0.50000	0.26100	0.89200
(1/2,1/2,1/2)' + set click here to show and hide
5	0.50000	0.73900	0.89200
6	0.00000	0.26100	0.85800
7	0.50000	0.23900	0.35800
8	0.00000	0.76100	0.39200

Atom	x	y	z
1	0.76100	0.50000	0.64200
2	0.26100	0.50000	0.10800
3	0.23900	0.00000	0.60800
4	0.73900	0.00000	0.14200
(1/2,1/2,1/2)' + set click here to show and hide
5	0.26100	0.00000	0.14200
6	0.76100	0.00000	0.60800
7	0.73900	0.50000	0.10800
8	0.23900	0.50000	0.64200

Reference: E. F. Bertaut, J. Dulac, Acta Cryst. A (1972) 28 580 - 588
DOI: 10.1107/S0567739472001482
Atomic positions from: ICSD #37023

Parent space group (paramagnetic phase): I4₁/amd (#141) (non-standard)
Transformation to a standard setting: (a,b,c;0,1/4,-1/8)
    [View matrix form]
Propagation vector: k1 (1, 1, 1)
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.76000 5.76000 8.50000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_I2₁2₁2₁ (#19.30) (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: 222.1' (6.2.18)
    [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_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.00000	4	m_x,m_y,0	0.58	0.0	0.58
Cr1_1	Cr	0.00000	0.25000	0.62500	4	0,m_y,m_z	0.73	-0.45	0.86
Cr1_2	Cr	0.25000	0.50000	0.87500	4	m_x,0,m_z	0.0	0.86	0.86

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	0.00000	0.58000	0.00000
2	0.50000	0.00000	0.75000	m_x,-m_y,0	0.00000	-0.58000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.50000	-m_x,-m_y,0	0.00000	-0.58000	0.00000
4	0.00000	0.50000	0.25000	-m_x,m_y,0	0.00000	0.58000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.62500	0,m_y,m_z	0.00000	0.73000	-0.45000
2	0.00000	0.75000	0.62500	0,m_y,-m_z	0.00000	0.73000	0.45000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.75000	0.12500	0,-m_y,-m_z	0.00000	-0.73000	0.45000
4	0.50000	0.25000	0.12500	0,-m_y,m_z	0.00000	-0.73000	-0.45000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.50000	0.87500	m_x,0,m_z	0.00000	0.00000	0.86000
2	0.75000	0.50000	0.87500	m_x,0,-m_z	0.00000	0.00000	-0.86000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.75000	0.00000	0.37500	-m_x,0,-m_z	0.00000	0.00000	-0.86000
4	0.25000	0.00000	0.37500	-m_x,0,m_z	0.00000	0.00000	0.86000

[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
mM4	2	2	general	primary	6

Comments:

NPD
Position structure from a determination at 77K by another study
Non-standard parent setting I4_1/amd (origin 1)
Transition temperature is not given
In this phase, two propagation vectors, k=0 and k=(0,0,1) (or equivalently (1,1,1)), are observed. It is not clear if they correspond to two coexisting phases or to a single phase. In this databse, for simplicity, we describe separately the two corresponding magnetic arrangements. That corresponding to k=(1,1,1) is given here.
For the spin arrangement proposed for k=(0,0,0), see #0.895. If the two magnetic propagation vectors are present in a single phase, these two arrangements are superposed on the same system.

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
2-dim irrep along a general direction
The MSG label assigned in the paper is incorrect. The correct MSG label in the OG setting that it is used there would be I_p2_12_12_1 (24.4.53).
See #1.685 for a different model, where the same irrep with respect to the tetragonal space group is involved, but restricted to a special direction of higher symmetry, namely P_I4_32_12. The reduction of the MSG to an orthorhombic symmetry being due to the Fddd distortion of the positional structure the present in that model, but not here.

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

NiCr2O4 (#1.688)

NiCr₂O₄ (#1.688)