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+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.4124(4)	0.2500	0.0929(7)	4
S1	S	0.3331(7)	0.0164(9)	0.2504(8)	8
S2	S	0.5711(8)	0.2500	0.238(1)	4
S3	S	0.4079(9)	0.2500	0.729(1)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.59000	0.88000	1.21000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.59000	-0.88000	1.21000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-3.59000	0.88000	1.21000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	3.59000	-0.88000	1.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.22870	0.25000	0.50910	m_x,0,m_z	-3.73000	-0.30000
2	0.27130	0.75000	0.00910	-m_x,0,m_z	3.73000	-0.30000
3	0.77130	0.75000	0.49090	m_x,0,m_z	-3.73000	-0.30000
4	0.72870	0.25000	0.99090	-m_x,0,m_z	3.73000	-0.30000

Atom	x	y	z
1	0.41240	0.25000	0.09290
2	0.08760	0.75000	0.59290
3	0.58760	0.75000	0.90710
4	0.91240	0.25000	0.40710

Atom	x	y	z
1	0.33310	0.01640	0.25040
2	0.16690	0.98360	0.75040
3	0.66690	0.98360	0.74960
4	0.83310	0.01640	0.24960
5	0.83310	0.48360	0.24960
6	0.66690	0.51640	0.74960
7	0.16690	0.51640	0.75040
8	0.33310	0.48360	0.25040

Atom	x	y	z
1	0.57110	0.25000	0.23800
2	0.92890	0.75000	0.73800
3	0.42890	0.75000	0.76200
4	0.07110	0.25000	0.26200

Atom	x	y	z
1	0.40790	0.25000	0.72900
2	0.09210	0.75000	0.22900
3	0.59210	0.75000	0.27100
4	0.90790	0.25000	0.77100

Reference: V. Baron, Ö. Amcoff, T. Ericsson, J. Magn. Magn. Mater. (1999) 195 81 - 92
DOI: 10.1016/S0304-8853(98)01152-4
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 30 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
12.3637(5) 7.1706(3) 5.8023(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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	0.0000	0.0000	0.0000	4	m_x,m_y,m_z	3.59(3)	0.88(3)	1.21(9)	3.89
Fe2	Fe	0.2287(1)	0.2500	0.5091(6)	4	m_x,0,m_z	-3.73(3)	0.0	-0.3(1)	3.74

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.59000	0.88000	1.21000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.59000	-0.88000	1.21000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-3.59000	0.88000	1.21000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	3.59000	-0.88000	1.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.22870	0.25000	0.50910	m_x,0,m_z	-3.73000	-0.30000
2	0.27130	0.75000	0.00910	-m_x,0,m_z	3.73000	-0.30000
3	0.77130	0.75000	0.49090	m_x,0,m_z	-3.73000	-0.30000
4	0.72870	0.25000	0.99090	-m_x,0,m_z	3.73000	-0.30000

[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+	1	1	general	primary	5

Comments:

NPD Rietveld refinements were performed with FULLPROF.
The paper tabulates the low-temperature Fe coordinates but not the corresponding Si/S coordinates, so the non-magnetic coordinates used here are those reported in Table 2 at room temperature.

Comments (symmetry):

k-maximal magnetic symmetry
1-dim irrep

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

Fe2SiS4 (#0.1171)

Fe₂SiS₄ (#0.1171)