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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,-1	-1'
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
W	W	0.3617	0.0058	0.5877	4
O1	O	0.862	-0.234	0.97	4
O2	O	0.447	0.227	0.6899	4
O3	O	0.670	-0.219	0.637	4
O4	O	-0.383	0.217	0.526	4
O5	O	0.841	0.236	-0.131	4
O6	O	0.953	0.295	0.6966	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.85510	0.00100	0.08570	m_x,m_y,m_z	2.90000	-0.80000	3.20000
2	0.14490	0.50100	0.41430	-m_x,m_y,-m_z	-2.90000	-0.80000	-3.20000
3	0.14490	0.99900	0.91430	-m_x,-m_y,-m_z	-2.90000	0.80000	-3.20000
4	0.85510	0.49900	0.58570	m_x,-m_y,m_z	2.90000	0.80000	3.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.22840	0.99600	0.25780	m_x,m_y,m_z	2.40000	0.40000	3.20000
2	0.77160	0.49600	0.24220	-m_x,m_y,-m_z	-2.40000	0.40000	-3.20000
3	0.77160	0.00400	0.74220	-m_x,-m_y,-m_z	-2.40000	-0.40000	-3.20000
4	0.22840	0.50400	0.75780	m_x,-m_y,m_z	2.40000	-0.40000	3.20000

Atom	x	y	z
1	0.36170	0.00580	0.58770
2	0.63830	0.50580	0.91230
3	0.63830	0.99420	0.41230
4	0.36170	0.49420	0.08770

Atom	x	y	z
1	0.86200	0.76600	0.97000
2	0.13800	0.26600	0.53000
3	0.13800	0.23400	0.03000
4	0.86200	0.73400	0.47000

Atom	x	y	z
1	0.44700	0.22700	0.68990
2	0.55300	0.72700	0.81010
3	0.55300	0.77300	0.31010
4	0.44700	0.27300	0.18990

Atom	x	y	z
1	0.67000	0.78100	0.63700
2	0.33000	0.28100	0.86300
3	0.33000	0.21900	0.36300
4	0.67000	0.71900	0.13700

Atom	x	y	z
1	0.61700	0.21700	0.52600
2	0.38300	0.71700	0.97400
3	0.38300	0.78300	0.47400
4	0.61700	0.28300	0.02600

Atom	x	y	z
1	0.84100	0.23600	0.86900
2	0.15900	0.73600	0.63100
3	0.15900	0.76400	0.13100
4	0.84100	0.26400	0.36900

Atom	x	y	z
1	0.95300	0.29500	0.69660
2	0.04700	0.79500	0.80340
3	0.04700	0.70500	0.30340
4	0.95300	0.20500	0.19660

Reference: S. Caubergh, N. Matsubara, F. Damay, A. Maignan, F. Fauth, P. Manuel, D. Khalyavin, B. Vertruyen, C. Martin, Inorg. Chem. (2020) 59 9798 - 9806
DOI: 10.1021/acs.inorgchem.0c01024
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 264 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.5893(2) 4.5904(2) 15.0860(6) 90.0000 98.4983 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c' (#14.78) (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: 2/m' (5.4.15)
    [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\|
Fe1	Fe	0.8551	0.001	0.0857	4	m_x,m_y,m_z	2.9(1)	-0.8(2)	3.2(2)	4.07
Fe2	Fe	0.2284	-0.004	0.2578	4	m_x,m_y,m_z	2.4(2)	0.4(3)	3.2(2)	3.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.85510	0.00100	0.08570	m_x,m_y,m_z	2.90000	-0.80000	3.20000
2	0.14490	0.50100	0.41430	-m_x,m_y,-m_z	-2.90000	-0.80000	-3.20000
3	0.14490	0.99900	0.91430	-m_x,-m_y,-m_z	-2.90000	0.80000	-3.20000
4	0.85510	0.49900	0.58570	m_x,-m_y,m_z	2.90000	0.80000	3.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.22840	0.99600	0.25780	m_x,m_y,m_z	2.40000	0.40000	3.20000
2	0.77160	0.49600	0.24220	-m_x,m_y,-m_z	-2.40000	0.40000	-3.20000
3	0.77160	0.00400	0.74220	-m_x,-m_y,-m_z	-2.40000	-0.40000	-3.20000
4	0.22840	0.50400	0.75780	m_x,-m_y,m_z	2.40000	-0.40000	3.20000

[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
Between 264 K and about 160 K the my components of the magnetic moments on both sites are zero.
Magnetoelectric properties expected.
The structure is described in the non-standard setting P12_1/a1 in the paper. Here it has been transformed to the standard setting P2_1/c

Comments (symmetry):

1k magnetic structure (k=000)
k-maximal magnetic symmetry
1-dim irrep

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

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