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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ge1	Ge	0.0968(1)	0.25000	0.04346(2)	4
O1	O	0.0934(2)	0.25000	0.7782(3)	4
O2	O	0.4466(1)	0.25000	0.2202(3)	4
O3_1	O	0.1650(1)	0.0298(2)	0.2754(2)	4
O3_2	O	0.8350	0.5298	0.7246	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.90000	2.80000	0.30000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.90000	-2.80000	0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.70000	2.40000	-0.30000
2	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	-1.70000	-2.40000	-0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.27940	0.25000	0.99030	m_x,m_y,m_z	2.90000	3.40000
2	0.22060	0.75000	0.49030	-m_x,-m_y,m_z	-2.90000	-3.40000
3	0.72060	0.75000	0.00970	m_x,m_y,m_z	2.90000	3.40000
4	0.77940	0.25000	0.50970	-m_x,-m_y,m_z	-2.90000	-3.40000

Atom	x	y	z
1	0.09680	0.25000	0.04346
2	0.40320	0.75000	0.54346
3	0.90320	0.75000	0.95654
4	0.59680	0.25000	0.45654

Atom	x	y	z
1	0.09340	0.25000	0.77820
2	0.40660	0.75000	0.27820
3	0.90660	0.75000	0.22180
4	0.59340	0.25000	0.72180

Atom	x	y	z
1	0.44660	0.25000	0.22020
2	0.05340	0.75000	0.72020
3	0.55340	0.75000	0.77980
4	0.94660	0.25000	0.27980

Atom	x	y	z
1	0.16500	0.02980	0.27540
2	0.33500	0.97020	0.77540
3	0.83500	0.97020	0.72460
4	0.66500	0.02980	0.22460

Atom	x	y	z
1	0.83500	0.52980	0.72460
2	0.66500	0.47020	0.22460
3	0.16500	0.47020	0.27540
4	0.33500	0.52980	0.77540

Reference: J.S. White, T. Honda, K. Kimura, T. Kimura, C. Niedermayer, O. Zaharko, A. Poole, B. Roessli and M. Kenzelmann, Physical Review Letters (2012) 108.
DOI: 10.1103/physrevlett.108.077204
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 5.5 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
10.6926(1) 6.2851(1) 5.0557(1) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,-c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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\|
Mn1_1	Mn	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	1.9	2.8	0.3	3.40
Mn1_2	Mn	0.00000	0.50000	0.00000	2	m_x,m_y,m_z	1.7	2.4	-0.3	2.96
Mn2	Mn	0.2794(2)	0.25000	0.9903(5)	4	m_x,m_y,m_z	2.9	3.4	0.0	4.47

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.90000	2.80000	0.30000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.90000	-2.80000	0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.70000	2.40000	-0.30000
2	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	-1.70000	-2.40000	-0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.27940	0.25000	0.99030	m_x,m_y,m_z	2.90000	3.40000
2	0.22060	0.75000	0.49030	-m_x,-m_y,m_z	-2.90000	-3.40000
3	0.72060	0.75000	0.00970	m_x,m_y,m_z	2.90000	3.40000
4	0.77940	0.25000	0.50970	-m_x,-m_y,m_z	-2.90000	-3.40000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1+	1	1	primary
mGM2+	1	1	primary

Comments:

NSD
between 17K-47K and 17K-5.5K other commensurate magnetic phases (see entries #0.101 and #0.102)
An incommensurate modulation is also reported for this phase. The model here corresponds to only the k=0 component of the magnetic ordering.
The incommensurate modulation breaks further the point-group symmetry into a polar one, and the phase is reported to be multiferroic, with a magnetically induced ferroelectricity along c.

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps active. Equivalence between the MSG and the two irreps assignment.
This k=0 ordering breaks the magnetic point group symmetry to 2/m (monoclinic axis along c). The incommensurate modulation breaks it further to magnetic point group 2.
FM along c

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

Mn2GeO4 (#0.103)

Mn₂GeO₄ (#0.103)