MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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	0.41810	4
Te1_1	Te	0.34607	0.34149	0.37169	4
Te1_2	Te	0.65851	0.00458	0.37169	4
Te1_3	Te	0.99542	0.65393	0.37169	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.00191	m_x,m_y,m_z	-3.42000	1.50000	0.95000
2	0.66667	0.33333	0.99809	m_x,m_y,m_z	-3.42000	1.50000	0.95000
3	0.33334	0.66667	0.49809	m_x-m_y,-m_y,m_z	-4.92000	-1.50000	0.95000
4	0.66666	0.33333	0.50191	m_x-m_y,-m_y,m_z	-4.92000	-1.50000	0.95000

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	4.13000	0.00000	-0.73000
2	0.66667	0.33333	0.75000	m_x,0,m_z	4.13000	0.00000	-0.73000

Atom	x	y	z
1	0.00000	0.00000	0.41810
2	0.00000	0.00000	0.58190
3	0.00000	0.00000	0.08190
4	0.00000	0.00000	0.91810

Atom	x	y	z
1	0.34607	0.34149	0.37169
2	0.65393	0.65851	0.62831
3	0.99542	0.34149	0.12831
4	0.00458	0.65851	0.87169

Atom	x	y	z
1	0.65851	0.00458	0.37169
2	0.34149	0.99542	0.62831
3	0.34607	0.00458	0.12831
4	0.65393	0.99542	0.87169

Atom	x	y	z
1	0.99542	0.65393	0.37169
2	0.00458	0.34607	0.62831
3	0.65851	0.65393	0.12831
4	0.34149	0.34607	0.87169

Reference: F. Ye, M. Matsuda, Z. Morgan, T. Sherline, Y. Ni, H. Zhao, G. Cao, PHYSICAL REVIEW B (2022) 106 L180402
DOI: 10.1103/PhysRevB.106.L180402
Atomic positions from: same reference

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

Transition Temperature: 78 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
7.01960 7.01960 14.14190 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	0.00191	4	m_x,m_y,m_z	-3.42(9)	1.50(8)	0.95(3)	4.47
Mn2	Mn	0.33333	0.66667	0.25000	2	m_x,0,m_z	4.13(8)	0.0	-0.73(3)	4.19

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.00191	m_x,m_y,m_z	-3.42000	1.50000	0.95000
2	0.66667	0.33333	0.99809	m_x,m_y,m_z	-3.42000	1.50000	0.95000
3	0.33334	0.66667	0.49809	m_x-m_y,-m_y,m_z	-4.92000	-1.50000	0.95000
4	0.66666	0.33333	0.50191	m_x-m_y,-m_y,m_z	-4.92000	-1.50000	0.95000

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	4.13000	0.00000	-0.73000
2	0.66667	0.33333	0.75000	m_x,0,m_z	4.13000	0.00000	-0.73000

[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	presence
mGM3+	2	2	special	primary	3
mGM2+	1	1		secondary	2	yes

Comments:

NSD
Position structure at 40K
Ferrimagnetic on the plane perpendicular to the (1,2,0) direction
Some of the figures in the article are inconsistent with regard to the position of non-magnetic atoms reported in the suplemental material of the same article. This latter have been assumed correct.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primery irrep
A secondary irrep is MSG-allowed and is present in the model (z component of the magnetic moments)

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

Mn3Si2Te6 (#0.1026)

Mn₃Si₂Te₆ (#0.1026)