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

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
O1	O	0.02400	0.25000	0.77100	4
O2	O	0.28150	0.25000	0.74600	4
H1	H	0.30000	0.25000	0.90000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.09495	0.25000	0.33200	m_x,m_y,m_z	4.75000	5.47000	5.31000
2	0.40505	0.75000	0.66800	-m_x,m_y,-m_z	-4.75000	5.47000	-5.31000
3	0.90505	0.75000	0.66800	-m_x,-m_y,-m_z	-4.75000	-5.47000	-5.31000
4	0.59495	0.25000	0.33200	m_x,-m_y,m_z	4.75000	-5.47000	5.31000

Atom	x	y	z
1	0.02400	0.25000	0.77100
2	0.47600	0.75000	0.22900
3	0.97600	0.75000	0.22900
4	0.52400	0.25000	0.77100

Atom	x	y	z
1	0.28150	0.25000	0.74600
2	0.21850	0.75000	0.25400
3	0.71850	0.75000	0.25400
4	0.78150	0.25000	0.74600

Atom	x	y	z
1	0.30000	0.25000	0.90000
2	0.20000	0.75000	0.10000
3	0.70000	0.75000	0.10000
4	0.80000	0.25000	0.90000

Reference: A. Christensen and S. Quezel, Journal of Solid State Chemistry (1974) 9 234-241.
DOI: 10.1016/0022-4596(74)90079-6
Atomic positions from: ICSD #6164

Parent space group (paramagnetic phase): P2₁/m (#11)
Propagation vector(s):
k1 (0, 0, 0)
k2 (1/2, 0, 0)

Transition Temperature: 10 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
12.08000 3.69000 4.33000 90.00 109.00 90.00
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c' (#14.78) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,b,-a;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\|
Tb1	Tb	0.09495	0.25000	0.33200	4	m_x,m_y,m_z	4.75	5.47	5.31	8.02

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.09495	0.25000	0.33200	m_x,m_y,m_z	4.75000	5.47000	5.31000
2	0.40505	0.75000	0.66800	-m_x,m_y,-m_z	-4.75000	5.47000	-5.31000
3	0.90505	0.75000	0.66800	-m_x,-m_y,-m_z	-4.75000	-5.47000	-5.31000
4	0.59495	0.25000	0.33200	m_x,-m_y,m_z	4.75000	-5.47000	5.31000

[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	2
mY2-	1	1	primary	1

Comments:

Comments (symmetry):

2k magnetic structure
2k maximal symmetry
two irreps active

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

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