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	{ m₀₁₀ \| 0 1/2 1/2 }
3	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.25880	0.48560	0.72200	4
Ge1	Ge	0.04699	0.34460	0.27590	4
Ge2	Ge	0.55463	0.84214	0.22880	4
O1	O	0.85677	0.33410	0.17380	4
O2	O	0.11464	0.52671	0.28510	4
O3	O	0.11742	0.29164	0.61000	4
O4	O	0.36440	0.83080	0.10450	4
O5	O	0.63170	0.00580	0.38910	4
O6	O	0.61360	0.68806	0.45350	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.25090	0.65830	0.21400	m_x,m_y,m_z	2.43000	1.23000
2	0.25090	0.84170	0.71400	-m_x,m_y,-m_z	-2.43000	-1.23000
3	0.74910	0.15830	0.28600	m_x,-m_y,m_z	2.43000	1.23000
4	0.74910	0.34170	0.78600	-m_x,-m_y,-m_z	-2.43000	-1.23000

Atom	x	y	z
1	0.25880	0.48560	0.72200
2	0.25880	0.01440	0.22200
3	0.74120	0.98560	0.77800
4	0.74120	0.51440	0.27800

Atom	x	y	z
1	0.04699	0.34460	0.27590
2	0.04699	0.15540	0.77590
3	0.95301	0.84460	0.22410
4	0.95301	0.65540	0.72410

Atom	x	y	z
1	0.55463	0.84214	0.22880
2	0.55463	0.65786	0.72880
3	0.44537	0.34214	0.27120
4	0.44537	0.15786	0.77120

Atom	x	y	z
1	0.85677	0.33410	0.17380
2	0.85677	0.16590	0.67380
3	0.14323	0.83410	0.32620
4	0.14323	0.66590	0.82620

Atom	x	y	z
1	0.11464	0.52671	0.28510
2	0.11464	0.97329	0.78510
3	0.88536	0.02671	0.21490
4	0.88536	0.47329	0.71490

Atom	x	y	z
1	0.11742	0.29164	0.61000
2	0.11742	0.20836	0.11000
3	0.88258	0.79164	0.89000
4	0.88258	0.70836	0.39000

Atom	x	y	z
1	0.36440	0.83080	0.10450
2	0.36440	0.66920	0.60450
3	0.63560	0.33080	0.39550
4	0.63560	0.16920	0.89550

Atom	x	y	z
1	0.63170	0.00580	0.38910
2	0.63170	0.49420	0.88910
3	0.36830	0.50580	0.11090
4	0.36830	0.99420	0.61090

Atom	x	y	z
1	0.61360	0.68806	0.45350
2	0.61360	0.81194	0.95350
3	0.38640	0.18806	0.04650
4	0.38640	0.31194	0.54650

Reference: G. J. Redhammer, A. Senyshyn, G. Tippelt, S. Prinz, G. Roth, Phys. Chem. Minerals (2015) 42 491 - 507
DOI: 10.1007/s00269-015-0738-9
Atomic positions from: ICSD #194808

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

Transition Temperature: 6 K
Experiment Temperature: 2.0 K

Lattice parameters of the magnetic unit cell:
9.79140 8.71560 5.33500 90.00 108.92 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c (#14.77) (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 (5.3.14)
    [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\|
Cr1	Cr	0.25090	0.65830	0.21400	4	m_x,m_y,m_z	2.43(7)	0.0	1.23(11)	2.34

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.25090	0.65830	0.21400	m_x,m_y,m_z	2.43000	1.23000
2	0.25090	0.84170	0.71400	-m_x,m_y,-m_z	-2.43000	-1.23000
3	0.74910	0.15830	0.28600	m_x,-m_y,m_z	2.43000	1.23000
4	0.74910	0.34170	0.78600	-m_x,-m_y,-m_z	-2.43000	-1.23000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	3

Comments:

NPD
Position structure from a determination at 3K

Comments (symmetry):

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

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https://www.cryst.ehu.es

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

LiCrGe2O6 (#0.963)

LiCrGe₂O₆ (#0.963)