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,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Lu1	Lu	0.9557(1)	0.5468(2)	0.4997(4)	4
W1	W	0.3521(3)	0.4404(8)	0.2444(7)	4
O1	O	0.0229(3)	0.2484(7)	0.3044(9)	4
O2	O	0.4764(3)	0.7338(7)	0.2156(9)	4
O3	O	0.2124(4)	0.6105(8)	0.1888(8)	4
O4	O	0.2911(3)	0.1242(7)	0.3232(8)	4
O5	O	0.1170(1)	0.8194(2)	0.4964(11)	4
O6	O	0.35742(12)	0.5669(2)	0.4868(9)	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.13430	0.95640	0.25630	m_x,m_y,m_z	2.50700
2	0.86570	0.04360	0.75630	-m_x,-m_y,m_z	-2.50700
3	0.36570	0.45640	0.75630	m_x,-m_y,-m_z	-2.50700
4	0.63430	0.54360	0.25630	-m_x,m_y,-m_z	2.50700

Atom	x	y	z
1	0.95570	0.54680	0.49970
2	0.04430	0.45320	0.99970
3	0.54430	0.04680	0.99970
4	0.45570	0.95320	0.49970

Atom	x	y	z
1	0.35210	0.44040	0.24440
2	0.64790	0.55960	0.74440
3	0.14790	0.94040	0.74440
4	0.85210	0.05960	0.24440

Atom	x	y	z
1	0.02290	0.24840	0.30440
2	0.97710	0.75160	0.80440
3	0.47710	0.74840	0.80440
4	0.52290	0.25160	0.30440

Atom	x	y	z
1	0.47640	0.73380	0.21560
2	0.52360	0.26620	0.71560
3	0.02360	0.23380	0.71560
4	0.97640	0.76620	0.21560

Atom	x	y	z
1	0.21240	0.61050	0.18880
2	0.78760	0.38950	0.68880
3	0.28760	0.11050	0.68880
4	0.71240	0.88950	0.18880

Atom	x	y	z
1	0.29110	0.12420	0.32320
2	0.70890	0.87580	0.82320
3	0.20890	0.62420	0.82320
4	0.79110	0.37580	0.32320

Atom	x	y	z
1	0.11700	0.81940	0.49640
2	0.88300	0.18060	0.99640
3	0.38300	0.31940	0.99640
4	0.61700	0.68060	0.49640

Atom	x	y	z
1	0.35742	0.56690	0.48680
2	0.64258	0.43310	0.98680
3	0.14258	0.06690	0.98680
4	0.85742	0.93310	0.48680

Reference: S. Mishra, P. Yanda, F. Orlandi, P. Manuel, H.-J. Koo, M.-H. Whangbo, A. Sundaresan, PHYSICAL REVIEW B (2023) 108 014435
DOI: 10.1103/PhysRevB.108.014435
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pna2₁ (#33)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 19.2 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
10.8575(1) 5.0990(1) 7.2623(1) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pna2₁ (#33.144) (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: mm2 (7.1.20)
    [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	0.1343(4)	0.9564(10)	0.2563(8)	4	m_x,m_y,m_z	0.0	2.507(9)	0.0	2.51

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.13430	0.95640	0.25630	m_x,m_y,m_z	2.50700
2	0.86570	0.04360	0.75630	-m_x,-m_y,m_z	-2.50700
3	0.36570	0.45640	0.75630	m_x,-m_y,-m_z	-2.50700
4	0.63430	0.54360	0.25630	-m_x,m_y,-m_z	2.50700

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	3

Comments:

NPD
Positional structure from refinement at 1.5K using the parent space group
Cr moment magnitude at other temperatures: 2.457(9) at 6K and 2.176(9) at 12K

Comments (symmetry):

1k magnetic struture
k-maximal magnetic symmetry
1-dim irrep

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

LuCrWO6 (#0.1082)

LuCrWO₆ (#0.1082)