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	{ 2'₀₀₁ \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
3	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
4	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.00000	0.00000	0.50000	2
Se1_1	Se	0.70360	0.12350	0.00000	4
Se1_2	Se	0.87650	0.70360	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,0	-1.98000	0.67000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.75000	m_x,m_y,0	-1.98000	0.67000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25000	m_x,m_y,0	1.98000	0.67000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.75000	m_x,m_y,0	1.98000	0.67000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.50000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.70360	0.12350	0.00000
2	0.29640	0.87650	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.20360	0.62350	0.50000
4	0.79640	0.37650	0.50000

Atom	x	y	z
1	0.87650	0.70360	0.00000
2	0.12350	0.29640	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.37650	0.20360	0.50000
4	0.62350	0.79640	0.50000

Reference: X. Liu, K. M. Taddei, S. Li, W. Liu, N. Dhale, R. Kadado, D. Berman, C. Dela Cruz, B. Lv, PHYSICAL REVIEW B (2020) 102 180403(R)
DOI: 10.1103/PhysRevB.102.180403
Atomic positions from: same reference

Parent space group (paramagnetic phase): I4/m (#87)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 310 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
8.01500 8.01500 5.49360 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2' (#5.15) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2' (3.3.8)
    [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\|
Fe1_1	Fe	0.00000	0.50000	0.25000	2	m_x,m_y,0	-1.98	0.67	0.0	2.09
Fe1_2	Fe	0.50000	0.00000	0.25000	2	m_x,m_y,0	1.98	0.67	0.0	2.09

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,0	-1.98000	0.67000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.75000	m_x,m_y,0	-1.98000	0.67000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25000	m_x,m_y,0	1.98000	0.67000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.75000	m_x,m_y,0	1.98000	0.67000	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+GM4+	2	2	general	primary	2
mGM3-GM4-	2	2	general	primary	2

Comments:

NPD
Position structure from a determination at room temperature

Comments (symmetry):

1k magnetic structure
Coplanar
Two 2-dim irreps (physically irreducible) as primary
FM along b

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

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

BaFe2Se4 (#0.1024)

BaFe₂Se₄ (#0.1024)