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

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

Label	Atom type	x	y	z	Multiplicity
O1	O	0.3005	0.3173	0.0541	4
O2	O	0.3222	0.2934	0.4423	4
O3	O	0.6123	0.9626	0.2561	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.02080	0.07320	0.25200	m_x,m_y,m_z	-1.38000	0.92000	1.42000
2	0.97920	0.92680	0.74800	m_x,m_y,m_z	-1.38000	0.92000	1.42000
3	0.47920	0.57320	0.24800	m_x,-m_y,m_z	-1.38000	-0.92000	1.42000
4	0.52080	0.42680	0.75200	m_x,-m_y,m_z	-1.38000	-0.92000	1.42000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	1.13000	0.00000	-2.60000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	1.13000	0.00000	-2.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.13000	0.00000	-2.60000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.13000	0.00000	-2.60000

Atom	x	y	z
1	0.30050	0.31730	0.05410
2	0.69950	0.68270	0.94590
3	0.19950	0.81730	0.44590
4	0.80050	0.18270	0.55410

Atom	x	y	z
1	0.32220	0.29340	0.44230
2	0.67780	0.70660	0.55770
3	0.17780	0.79340	0.05770
4	0.82220	0.20660	0.94230

Atom	x	y	z
1	0.61230	0.96260	0.25610
2	0.38770	0.03740	0.74390
3	0.88770	0.46260	0.24390
4	0.11230	0.53740	0.75610

Reference: J. Blasco, J.L. Garcia-Munoz, J. Garcia, G. Subias, J. Stankiewicz, J.A. Rodriguez-Velamazan and C. Ritter, Physical Review B (2017) 96 024409.
DOI: 10.1103/physrevb.96.024409
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14) (non-standard)
Transformation to a standard setting: (a,b,a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 60 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.18943 5.54304 7.41935 90.00 89.674 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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\|
Tm1	Tm	0.0208	0.0732	0.2520	4	m_x,m_y,m_z	-1.38(7)	0.92(4)	1.42(5)	2.18
Co1	Co	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	1.13(9)	0.0	-2.60(5)	2.83
Mn1	Mn	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	1.13	0.0	-2.6	2.83

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.02080	0.07320	0.25200	m_x,m_y,m_z	-1.38000	0.92000	1.42000
2	0.97920	0.92680	0.74800	m_x,m_y,m_z	-1.38000	0.92000	1.42000
3	0.47920	0.57320	0.24800	m_x,-m_y,m_z	-1.38000	-0.92000	1.42000
4	0.52080	0.42680	0.75200	m_x,-m_y,m_z	-1.38000	-0.92000	1.42000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	1.13000	0.00000	-2.60000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	1.13000	0.00000	-2.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.13000	0.00000	-2.60000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.13000	0.00000	-2.60000

[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	9

Comments:

NPD
Non-standard parent setting P2_1/n
The magnetic ordering of Tm takes place below 30K without symmetry break
The orientation of Tm moments in the figure of the reference is inconsistent with moment values given in the text. The text values have been assumed correct.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary

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

Tm2CoMnO6 (#0.318)

Tm₂CoMnO₆ (#0.318)