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	{ m₁₀₀ \| 1/2 1/2 1/2 }
3	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 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	m₁₀₀
3	x,-y,-z,-1	2'₁₀₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Li1_1	Li	0.00000	0.00000	0.00000	2
Li1_2	Li	0.50000	0.00000	0.50000	2
P1	P	0.09447	0.25000	0.41843	4
O1	O	0.09768	0.25000	0.74103	4
O2	O	0.45504	0.25000	0.20427	4
O3_1	O	0.16630	0.04460	0.28198	4
O3_2	O	0.33370	0.95540	0.78198	4

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.27859	0.25000	0.97929	m_x,m_y,m_z	4.19000	-0.34000
2	0.22141	0.75000	0.47929	m_x,-m_y,-m_z	-4.19000	0.34000
3	0.77859	0.25000	0.52071	-m_x,m_y,m_z	4.19000	-0.34000
4	0.72141	0.75000	0.02071	-m_x,-m_y,-m_z	-4.19000	0.34000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.50000	0.00000	0.50000
2	0.00000	0.50000	0.00000

Atom	x	y	z
1	0.09447	0.25000	0.41843
2	0.40553	0.75000	0.91843
3	0.59447	0.25000	0.08157
4	0.90553	0.75000	0.58157

Atom	x	y	z
1	0.09768	0.25000	0.74103
2	0.40232	0.75000	0.24103
3	0.59768	0.25000	0.75897
4	0.90232	0.75000	0.25897

Atom	x	y	z
1	0.45504	0.25000	0.20427
2	0.04496	0.75000	0.70427
3	0.95504	0.25000	0.29573
4	0.54496	0.75000	0.79573

Atom	x	y	z
1	0.16630	0.04460	0.28198
2	0.33370	0.54460	0.78198
3	0.66630	0.45540	0.21802
4	0.83370	0.95540	0.71802

Atom	x	y	z
1	0.33370	0.95540	0.78198
2	0.16630	0.45540	0.28198
3	0.83370	0.54460	0.71802
4	0.66630	0.04460	0.21802

Reference: D. Vaknin, J. L. Zarestky, L. L. Miller, J.-P. Rivera, H. Schmid, PHYSICAL REVIEW B (2002) 65 224414
DOI: 10.1103/PhysRevB.65.224414
Atomic positions from: ICSD #400625

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

Transition Temperature: 22 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
10.20010 5.91990 4.68990 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 (#14.77) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,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\|
Co1	Co	0.27859	0.25000	0.97929	4	m_x,m_y,m_z	0.0	4.19	-0.34	4.20

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.27859	0.25000	0.97929	m_x,m_y,m_z	4.19000	-0.34000
2	0.22141	0.75000	0.47929	m_x,-m_y,-m_z	-4.19000	0.34000
3	0.77859	0.25000	0.52071	-m_x,m_y,m_z	4.19000	-0.34000
4	0.72141	0.75000	0.02071	-m_x,-m_y,-m_z	-4.19000	0.34000

[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	1
mGM4-	1	1	primary	2

Comments:

NSD
Position structure from a determination at room temperature
Co moment: 4.2
Apparently the model is not the result of a systematic least-squares fit of the data
See #0.193 and #0.383 for a different model of this structure with higher symmetry and a single irrep involved.
See #0.385 for a model with rather different symmetry also involving two irreps.

Comments (symmetry):

1k magnetic structure
Two irreps as primary: two order parameters are involved in the sense of Landau theory, one of them being very small.
From ME properties the authors propose that the magnetic point group of the system should be 2'_x.
The reported magnetic structure has however as magnetic point group 2'_x/m_x. Assumedly the system has in addition a weak FM component along b, which would reduce the point group to 2'_x.

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

LiCoPO4 (#0.384)

LiCoPO₄ (#0.384)