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+1/2,z+1/2,+1	{ 2₀₀₁ \| 0 1/2 1/2 }
3	-x+1/2,y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
4	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 0 1/2 1/2 }
7	x+1/2,-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
8	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
(0,1/2,1/2)' + set click here to show and hide
9	x,y+1/2,z+1/2,-1	{ 1' \| 0 1/2 1/2 }
10	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
11	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
12	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
13	-x,-y+1/2,-z+1/2,-1	{ -1' \| 0 1/2 1/2 }
14	x,y,-z,-1	{ m'₀₀₁ \| 0 }
15	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
16	-x+1/2,y,z,-1	{ m'₁₀₀ \| 1/2 0 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	x,-y,z,+1	m₀₁₀
8	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	-x,y,-z,-1	2'₀₁₀
12	x,-y,-z,-1	2'₁₀₀
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	x,-y,z,-1	m'₀₁₀
16	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	Multiplicity
Sn1_1	Sn	0.41110	0.25000	8
Sn1_2	Sn	0.25000	0.91110	4
Sn1_3	Sn	0.25000	0.58890	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	m_x,m_y,0	1.61000	0.55000	0.00000
2	0.50000	0.00000	0.75000	-m_x,m_y,0	-1.61000	0.55000	0.00000
3	0.00000	0.00000	0.75000	m_x,m_y,0	1.61000	0.55000	0.00000
4	0.50000	0.00000	0.25000	-m_x,m_y,0	-1.61000	0.55000	0.00000
(0,1/2,1/2)' + set click here to show and hide
5	0.00000	0.50000	0.75000	-m_x,-m_y,0	-1.61000	-0.55000	0.00000
6	0.50000	0.50000	0.25000	m_x,-m_y,0	1.61000	-0.55000	0.00000
7	0.00000	0.50000	0.25000	-m_x,-m_y,0	-1.61000	-0.55000	0.00000
8	0.50000	0.50000	0.75000	m_x,-m_y,0	1.61000	-0.55000	0.00000

Atom	x	y	z
1	0.41110	0.25000	0.00000
2	0.58890	0.25000	0.50000
3	0.08890	0.25000	0.00000
4	0.91110	0.25000	0.50000
(0,1/2,1/2)' + set click here to show and hide
5	0.41110	0.75000	0.50000
6	0.58890	0.75000	0.00000
7	0.08890	0.75000	0.50000
8	0.91110	0.75000	0.00000

Atom	x	y	z
1	0.25000	0.91110	0.00000
2	0.75000	0.58890	0.50000
(0,1/2,1/2)' + set click here to show and hide
3	0.25000	0.41110	0.50000
4	0.75000	0.08890	0.00000

Atom	x	y	z
1	0.25000	0.58890	0.00000
2	0.75000	0.91110	0.50000
(0,1/2,1/2)' + set click here to show and hide
3	0.25000	0.08890	0.50000
4	0.75000	0.41110	0.00000

Reference: G. Venturini, B. Malaman, G. Le Caer, D. Fruchart, PHYSICAL REVIEW B (1987) 35 7038 - 7045
DOI: 10.1103/PhysRevB.35.7038
Atomic positions from: ICSD #604017

Parent space group (paramagnetic phase): I4/mcm (#140)
Propagation vector(s):
k1 (1, 1, 1)
k2 (1/2, 1/2, 0)

Transition Temperature: 93 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
9.24470 9.24470 5.31600 90.00 90.00 90.00
Transformation from parent structure: (a+b,-a+b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_Cbcn (#60.431) (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: mmm.1' (8.2.25)
    [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	Fe	0.00000	0.00000	0.25000	8	m_x,m_y,0	1.61	0.55	0.0	1.70

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	m_x,m_y,0	1.61000	0.55000	0.00000
2	0.50000	0.00000	0.75000	-m_x,m_y,0	-1.61000	0.55000	0.00000
3	0.00000	0.00000	0.75000	m_x,m_y,0	1.61000	0.55000	0.00000
4	0.50000	0.00000	0.25000	-m_x,m_y,0	-1.61000	0.55000	0.00000
(0,1/2,1/2)' + set click here to show and hide
5	0.00000	0.50000	0.75000	-m_x,-m_y,0	-1.61000	-0.55000	0.00000
6	0.50000	0.50000	0.25000	m_x,-m_y,0	1.61000	-0.55000	0.00000
7	0.00000	0.50000	0.25000	-m_x,-m_y,0	-1.61000	-0.55000	0.00000
8	0.50000	0.50000	0.75000	m_x,-m_y,0	1.61000	-0.55000	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
mM5+	2	2	special	primary	1
mX4+	2	2	special	primary	1

Comments:

NPD and Mossbauer spectrosc.
Position structure from a determination at room temperature in a different study
This is a second magnetic phase as temperature is lowered. Below T_N= 378K, up to 93K, a magnetic ordering according to a single primary irrep (mM5+) is observed (see #1.556).
This model is supposed to correct a previous one published by the same authors (see #2.66).

Comments (symmetry):

2k magnetic structure
k-maximal symmetry
Two irreps as primary: two order parameters in the sense of Landau theory are involved.

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

FeSn2 (#2.67)

FeSn₂ (#2.67)