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+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
(1/2,0,0)' + set click here to show and hide
9	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
10	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
11	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
12	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
13	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
14	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }
15	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }
16	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

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	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
N1	N	0.1148(2)	0.2500	0.7500	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.13980	0.25000	0.25000	0,m_y,0	0.00000	2.35000	0.00000
2	0.86020	0.75000	0.75000	0,m_y,0	0.00000	2.35000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.63980	0.25000	0.25000	0,-m_y,0	0.00000	-2.35000	0.00000
4	0.36020	0.75000	0.75000	0,-m_y,0	0.00000	-2.35000	0.00000

Atom	x	y	z
1	0.11480	0.25000	0.75000
2	0.88520	0.75000	0.25000
(1/2,0,0)' + set click here to show and hide
3	0.61480	0.25000	0.75000
4	0.38520	0.75000	0.25000

Reference: Z. Gui, C. Gu, H. Cheng, J. Zhu, X. Yu, Er.Guo, L. Wu, J. Mei, J. Sheng, J. Zhang, J. Wang, Y. Zhao, L. Bellaiche, L. Huang, S. Wang, PHYSICAL REVIEW B (2022) 105 L180101
DOI: 10.1103/PhysRevB.105.L180101
Atomic positions from: same reference

Parent space group (paramagnetic phase): Fm-3m (#225)
Propagation vector: k1 (1/2, 1/2, 0)

Transition Temperature: 270 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
5.7693(1) 2.9711(1) 4.1413(1) 90.00 90.00 90.00
Transformation from parent structure: (a+b,-1/2a+1/2b,c;1/2,3/4,1/4)
    [View matrix form]

BNS Magnetic Space Group: P_anma (#62.450) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm.1' (8.2.25)
    [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\|
Cr1	Cr	0.1398(5)	0.2500	0.2500	4	0,m_y,0	0.0	2.35(5)	0.0	2.35

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.13980	0.25000	0.25000	0,m_y,0	0.00000	2.35000	0.00000
2	0.86020	0.75000	0.75000	0,m_y,0	0.00000	2.35000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.63980	0.25000	0.25000	0,-m_y,0	0.00000	-2.35000	0.00000
4	0.36020	0.75000	0.75000	0,-m_y,0	0.00000	-2.35000	0.00000

[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
mSM3	12	1	special	primary	1

Comments:

NPD
Two equivalent domain related descriptions including twin-related structural distortions are presented in the paper. Here only one of them is used.
The structure has a strong structural orthorhombic distortion according to the space group Pmmn, which is consistent with the MSG of the phase, and is concomitant with the magnetic transitions. It can therefore be in principle considered a magnetostructural effect induced by the magnetic ordering.
The structure is described in the standard setting of the MSG. Under this setting, the effective space group Pmmn for the nuclear structure is in a non-standard setting, with transformation to standard: (b,c,a;0,0,0).
The spin arrangement and corresponding MSG coincides with that reported previously (see #1.28). But the present model includes a structural distortion, which was mentioned in the previous reference but was not fully characterized. In fact, therein it was assigned a different space group not compatible with the resulting MSG of the spin arrangement and it would therefore break further the symmetry (see #1.28).

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
2-dim extended (k,-k) small irrep

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

CrN (#1.678)