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+y,y,-z+1/2,-1	{ 2'₁₂₀ \| 0 0 1/2 }
4	x-y,-y,z+1/2,-1	{ m'₁₂₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x+y,y,-z,-1	2'₁₂₀
4	x-y,-y,z,-1	m'₁₂₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.00000	0.00000	0.08153	4
Te1_1	Te	0.65869	0.00361	0.12788	4
Te1_2	Te	0.99639	0.65508	0.12788	4
Te1_3	Te	0.34492	0.34131	0.12788	4

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.33333	0.66667	0.00068	m_x,m_y,m_z	4.20000
2	0.66667	0.33333	0.99932	m_x,m_y,m_z	4.20000
3	0.33334	0.66667	0.49932	m_x-m_y,-m_y,m_z	4.20000
4	0.66666	0.33333	0.50068	m_x-m_y,-m_y,m_z	4.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	m_x,0,m_z	-4.20000	0.00000	0.00000
2	0.66667	0.33333	0.75000	m_x,0,m_z	-4.20000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.08153
2	0.00000	0.00000	0.91847
3	0.00000	0.00000	0.41847
4	0.00000	0.00000	0.58153

Atom	x	y	z
1	0.65869	0.00361	0.12788
2	0.34131	0.99639	0.87212
3	0.34492	0.00361	0.37212
4	0.65508	0.99639	0.62788

Atom	x	y	z
1	0.99639	0.65508	0.12788
2	0.00361	0.34492	0.87212
3	0.65869	0.65508	0.37212
4	0.34131	0.34492	0.62788

Atom	x	y	z
1	0.34492	0.34131	0.12788
2	0.65508	0.65869	0.87212
3	0.99639	0.34131	0.37212
4	0.00361	0.65869	0.62788

Reference: A.F. May, Y. Liu, S. Calder, D.S. Parker, T. Pandey, E. Cakmak, H. Cao, J. Yan and M.A. McGuire, Physical Review B (2017) 95 174440.
DOI: 10.1103/physrevb.95.174440
Atomic positions from: ICSD #41021

Parent space group (paramagnetic phase): P-31c (#163)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 78 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
7.02900 7.02900 14.25500 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c' (#15.89) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,a+2b,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\|
Mn1	Mn	0.33333	0.66667	0.00068	4	m_x,m_y,m_z	4.2(1)	0.0	0.0	4.20
Mn2	Mn	0.33333	0.66667	0.25000	2	m_x,0,m_z	-4.2(1)	0.0	0.0	4.20

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.33333	0.66667	0.00068	m_x,m_y,m_z	4.20000
2	0.66667	0.33333	0.99932	m_x,m_y,m_z	4.20000
3	0.33334	0.66667	0.49932	m_x-m_y,-m_y,m_z	4.20000
4	0.66666	0.33333	0.50068	m_x-m_y,-m_y,m_z	4.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	m_x,0,m_z	-4.20000	0.00000	0.00000
2	0.66667	0.33333	0.75000	m_x,0,m_z	-4.20000	0.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM3+	2	2	special	primary	5

Comments:

single crystal ND
Despite single crystal data, the spin direction on the ab plane could not be determined. Here the direction is taken along the a direction, which corresponds to a maximal symmetry direction compatible with the observation of a small FM component along c, in contrast, for instance, with the direction (1,-1,0)

Comments (symmetry):

1k magnetic structure
2-dim irrep active

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

Mn3Ti2Te6 (#0.176)

Mn₃Ti₂Te₆ (#0.176)