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
W1	W	0.35440	0.44400	0.00400	4
O1	O	0.97290	0.76840	0.04300	4
O2	O	0.52140	0.25600	0.96100	4
O3	O	0.21420	0.61700	0.06300	4
O4	O	0.29150	0.12700	0.93500	4
O5	O	0.14310	0.05950	0.25500	4
O6	O	0.11910	0.82940	0.74400	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.04310	0.45460	0.25000	m_x,m_y,m_z	-0.91000	5.65000	6.53000
2	0.95690	0.54540	0.75000	-m_x,-m_y,m_z	0.91000	-5.65000	6.53000
3	0.45690	0.95460	0.75000	m_x,-m_y,-m_z	-0.91000	-5.65000	-6.53000
4	0.54310	0.04540	0.25000	-m_x,m_y,-m_z	0.91000	5.65000	-6.53000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.13250	0.95300	0.99900	m_x,m_y,m_z	-2.32000
2	0.86750	0.04700	0.49900	-m_x,-m_y,m_z	2.32000
3	0.36750	0.45300	0.49900	m_x,-m_y,-m_z	2.32000
4	0.63250	0.54700	0.99900	-m_x,m_y,-m_z	-2.32000

Atom	x	y	z
1	0.35440	0.44400	0.00400
2	0.64560	0.55600	0.50400
3	0.14560	0.94400	0.50400
4	0.85440	0.05600	0.00400

Atom	x	y	z
1	0.97290	0.76840	0.04300
2	0.02710	0.23160	0.54300
3	0.52710	0.26840	0.54300
4	0.47290	0.73160	0.04300

Atom	x	y	z
1	0.52140	0.25600	0.96100
2	0.47860	0.74400	0.46100
3	0.97860	0.75600	0.46100
4	0.02140	0.24400	0.96100

Atom	x	y	z
1	0.21420	0.61700	0.06300
2	0.78580	0.38300	0.56300
3	0.28580	0.11700	0.56300
4	0.71420	0.88300	0.06300

Atom	x	y	z
1	0.29150	0.12700	0.93500
2	0.70850	0.87300	0.43500
3	0.20850	0.62700	0.43500
4	0.79150	0.37300	0.93500

Atom	x	y	z
1	0.14310	0.05950	0.25500
2	0.85690	0.94050	0.75500
3	0.35690	0.55950	0.75500
4	0.64310	0.44050	0.25500

Atom	x	y	z
1	0.11910	0.82940	0.74400
2	0.88090	0.17060	0.24400
3	0.38090	0.32940	0.24400
4	0.61910	0.67060	0.74400

Reference: C. Dhitala, D. Phamb, T. Lawalb, C. Bucholza, A. Poyrazc, Q. Zhangd, R. Nepale, R. Jine, R. Raif, Journal of Magnetism and Magnetic Materials (2020) 514 167219
DOI: 10.1016/j.jmmm.2020.167219
Atomic positions from: same reference

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

Transition Temperature: 24.5 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
10.87240 5.16610 7.30960 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: mm2.1 (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\|
Ho1	Ho	0.04310	0.45460	0.25000	4	m_x,m_y,m_z	-0.91(5)	5.65(3)	6.53(2)	8.68
Cr1	Cr	0.13250	0.95300	0.99900	4	m_x,m_y,m_z	0.0	-2.32(5)	0.0	2.32

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.04310	0.45460	0.25000	m_x,m_y,m_z	-0.91000	5.65000	6.53000
2	0.95690	0.54540	0.75000	-m_x,-m_y,m_z	0.91000	-5.65000	6.53000
3	0.45690	0.95460	0.75000	m_x,-m_y,-m_z	-0.91000	-5.65000	-6.53000
4	0.54310	0.04540	0.25000	-m_x,m_y,-m_z	0.91000	5.65000	-6.53000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.13250	0.95300	0.99900	m_x,m_y,m_z	-2.32000
2	0.86750	0.04700	0.49900	-m_x,-m_y,m_z	2.32000
3	0.36750	0.45300	0.49900	m_x,-m_y,-m_z	2.32000
4	0.63250	0.54700	0.99900	-m_x,m_y,-m_z	-2.32000

[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	6

Comments:

NPD
Positional structure from a determination at 300K
Figure in the article is inconsistent with respect to the sign of some moment components when compared with the tables in the article and in the supplementary material. The tables have been assumed correct.
See #0.316 for a similar phase of DyCrWO6, where a model with much lower symmetry is reported with two primary irreps involved.
See #0.716 for the magnetic structure at 18K reported in the same article

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim primary irrep

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

HoCrWO6 (#0.715)

HoCrWO₆ (#0.715)