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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(1/2,1/2,0)' + set click here to show and hide
5	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
6	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
7	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
8	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 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	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.00000	0.30680	0.25000	4
Ge1	Ge	0.28600	0.09920	0.22800	8
O1	O	0.11030	0.09100	0.13900	8
O2	O	0.36320	0.26310	0.34090	8
O3	O	0.35650	0.03010	0.98190	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.91230	0.25000	m_x,0,m_z	1.92000	0.00000	2.75000
2	0.00000	0.08770	0.75000	m_x,0,m_z	1.92000	0.00000	2.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.41230	0.25000	-m_x,0,-m_z	-1.92000	0.00000	-2.75000
4	0.50000	0.58770	0.75000	-m_x,0,-m_z	-1.92000	0.00000	-2.75000

Atom	x	y	z
1	0.00000	0.30680	0.25000
2	0.00000	0.69320	0.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.80680	0.25000
4	0.50000	0.19320	0.75000

Atom	x	y	z
1	0.28600	0.09920	0.22800
2	0.21400	0.59920	0.27200
3	0.71400	0.90080	0.77200
4	0.78600	0.40080	0.72800
(1/2,1/2,0)' + set click here to show and hide
5	0.78600	0.59920	0.22800
6	0.71400	0.09920	0.27200
7	0.21400	0.40080	0.77200
8	0.28600	0.90080	0.72800

Atom	x	y	z
1	0.11030	0.09100	0.13900
2	0.38970	0.59100	0.36100
3	0.88970	0.90900	0.86100
4	0.61030	0.40900	0.63900
(1/2,1/2,0)' + set click here to show and hide
5	0.61030	0.59100	0.13900
6	0.88970	0.09100	0.36100
7	0.38970	0.40900	0.86100
8	0.11030	0.90900	0.63900

Atom	x	y	z
1	0.36320	0.26310	0.34090
2	0.13680	0.76310	0.15910
3	0.63680	0.73690	0.65910
4	0.86320	0.23690	0.84090
(1/2,1/2,0)' + set click here to show and hide
5	0.86320	0.76310	0.34090
6	0.63680	0.26310	0.15910
7	0.13680	0.23690	0.65910
8	0.36320	0.73690	0.84090

Atom	x	y	z
1	0.35650	0.03010	0.98190
2	0.14350	0.53010	0.51810
3	0.64350	0.96990	0.01810
4	0.85650	0.46990	0.48190
(1/2,1/2,0)' + set click here to show and hide
5	0.85650	0.53010	0.98190
6	0.64350	0.03010	0.51810
7	0.14350	0.46990	0.01810
8	0.35650	0.96990	0.48190

Reference: G.J. Redhammer, G. Roth, W. Treutmann, W. Paulus, G. Andre, C. Pietzonka and G. Amthauer, Journal of Solid State Chemistry (2008) 181 3163-3176.
DOI: 10.1016/j.jssc.2008.08.014
Atomic positions from: same reference

Parent space group (paramagnetic phase): C2/c (#15)
Propagation vector: k1 (1, 0, 0)

Transition Temperature: 18.1 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
10.14770 8.95180 5.42740 90.00 104.75 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_C2₁/c (#14.84) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-2c,-b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [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\|
Co1	Co	0.00000	0.91230	0.25000	4	m_x,0,m_z	1.92(4)	0.0	2.75(5)	2.93

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.91230	0.25000	m_x,0,m_z	1.92000	0.00000	2.75000
2	0.00000	0.08770	0.75000	m_x,0,m_z	1.92000	0.00000	2.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.41230	0.25000	-m_x,0,-m_z	-1.92000	0.00000	-2.75000
4	0.50000	0.58770	0.75000	-m_x,0,-m_z	-1.92000	0.00000	-2.75000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY2+	1	1	primary	2

Comments:

NPD
Similar structures are reported for CaFeSi2O6 and CaNiGe2O6 in the same reference, but also a different structure (with k=0) for CaMnGe2O6 (see entry #0.155).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active
The point group symmetry of the structure forbids linear magnetoelectricity, in contrast with the magnetic phase of CaMnGe2O6 (see entries #0.155 and #0.156 - Phys. Rev. B (2016) 93, 064423)

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

CaCoGe2O6 (#1.169)

CaCoGe₂O₆ (#1.169)