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 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁

Label	Atom type	x	y	z	Multiplicity
W1_1	W	0.35310	0.44430	0.00440	2
W1_2	W	0.85310	0.05570	0.00440	2
O1_1	O	0.97730	0.76880	0.04650	2
O1_2	O	0.47730	0.73120	0.04650	2
O2_1	O	0.52730	0.25880	0.96470	2
O2_2	O	0.02730	0.24120	0.96470	2
O3_1	O	0.20530	0.61610	0.06070	2
O3_2	O	0.70530	0.88390	0.06070	2
O4_1	O	0.28220	0.12630	0.93490	2
O4_2	O	0.78220	0.37370	0.93490	2
O5_1	O	0.14290	0.05850	0.24730	2
O5_2	O	0.64290	0.44150	0.24730	2
O6_1	O	0.12020	0.83400	0.74920	2
O6_2	O	0.62020	0.66600	0.74920	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.04300	0.45420	0.25000	m_x,m_y,m_z	1.69000	-5.90000	-4.77000
2	0.95700	0.54580	0.75000	-m_x,-m_y,m_z	-1.69000	5.90000	-4.77000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.54300	0.04580	0.25000	m_x,m_y,m_z	1.69000	-5.90000	4.77000
2	0.45700	0.95420	0.75000	-m_x,-m_y,m_z	-1.69000	5.90000	4.77000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.13400	0.95130	0.99620	m_x,m_y,m_z	0.90000	2.78000	0.03000
2	0.86600	0.04870	0.49620	-m_x,-m_y,m_z	-0.90000	-2.78000	0.03000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.63400	0.54870	0.99620	m_x,m_y,m_z	0.90000	2.78000	-0.03000
2	0.36600	0.45130	0.49620	-m_x,-m_y,m_z	-0.90000	-2.78000	-0.03000

Atom	x	y	z
1	0.35310	0.44430	0.00440
2	0.64690	0.55570	0.50440

Atom	x	y	z
1	0.85310	0.05570	0.00440
2	0.14690	0.94430	0.50440

Atom	x	y	z
1	0.97730	0.76880	0.04650
2	0.02270	0.23120	0.54650

Atom	x	y	z
1	0.47730	0.73120	0.04650
2	0.52270	0.26880	0.54650

Atom	x	y	z
1	0.52730	0.25880	0.96470
2	0.47270	0.74120	0.46470

Atom	x	y	z
1	0.02730	0.24120	0.96470
2	0.97270	0.75880	0.46470

Atom	x	y	z
1	0.20530	0.61610	0.06070
2	0.79470	0.38390	0.56070

Atom	x	y	z
1	0.70530	0.88390	0.06070
2	0.29470	0.11610	0.56070

Atom	x	y	z
1	0.28220	0.12630	0.93490
2	0.71780	0.87370	0.43490

Atom	x	y	z
1	0.78220	0.37370	0.93490
2	0.21780	0.62630	0.43490

Atom	x	y	z
1	0.14290	0.05850	0.24730
2	0.85710	0.94150	0.74730

Atom	x	y	z
1	0.64290	0.44150	0.24730
2	0.35710	0.55850	0.74730

Atom	x	y	z
1	0.12020	0.83400	0.74920
2	0.87980	0.16600	0.24920

Atom	x	y	z
1	0.62020	0.66600	0.74920
2	0.37980	0.33400	0.24920

Reference: S. Ghara, F. Fauth, E. Suard, J. Rodriquez-Carvajal and A. Sundaresan, Inorganic Chemistry (2018) 57 12827-12835.
DOI: 10.1021/acs.inorgchem.8b02023
Atomic positions from: same reference

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

Transition Temperature: 25 K
Experiment Temperature: 3.5 K

Lattice parameters of the magnetic unit cell:
10.87860 5.18330 7.32150 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁ (#4.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,-b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2.1 (3.1.6)
    [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\|
Dy1_1	Dy	0.04300	0.45420	0.25000	2	m_x,m_y,m_z	1.69(19)	-5.90(7)	-4.77(3)	7.77
Dy1_2	Dy	0.54300	0.04580	0.25000	2	m_x,m_y,m_z	1.69	-5.9	4.77	7.77
Cr1_1	Cr	0.13400	0.95130	0.99620	2	m_x,m_y,m_z	0.90(29)	2.78(9)	0.03(5)	2.92
Cr1_2	Cr	0.63400	0.54870	0.99620	2	m_x,m_y,m_z	0.9	2.78	-0.03	2.92

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.04300	0.45420	0.25000	m_x,m_y,m_z	1.69000	-5.90000	-4.77000
2	0.95700	0.54580	0.75000	-m_x,-m_y,m_z	-1.69000	5.90000	-4.77000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.54300	0.04580	0.25000	m_x,m_y,m_z	1.69000	-5.90000	4.77000
2	0.45700	0.95420	0.75000	-m_x,-m_y,m_z	-1.69000	5.90000	4.77000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.13400	0.95130	0.99620	m_x,m_y,m_z	0.90000	2.78000	0.03000
2	0.86600	0.04870	0.49620	-m_x,-m_y,m_z	-0.90000	-2.78000	0.03000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.63400	0.54870	0.99620	m_x,m_y,m_z	0.90000	2.78000	-0.03000
2	0.36600	0.45130	0.49620	-m_x,-m_y,m_z	-0.90000	-2.78000	-0.03000

[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
mGM2	1	1	primary	6

Comments:

NPD
Positional structure from data at room temperature

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps are active as primary irreps: two order parameters in the sense of Landau theory are present in the spin arrangement.

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

DyCrWO6 (#0.316)

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