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+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

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	0.96000	2.89000	-0.67000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	0.96000	-2.89000	0.67000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.96000	2.89000	0.67000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.96000	-2.89000	-0.67000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.22920	0.25000	0.50950	0,m_y,0	-3.89000
2	0.72920	0.25000	0.99050	0,-m_y,0	3.89000
3	0.77080	0.75000	0.49050	0,m_y,0	-3.89000
4	0.27080	0.75000	0.00950	0,-m_y,0	3.89000

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

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

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

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

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: 127 K
Experiment Temperature: 40 K

Lattice parameters of the magnetic unit cell:
12.3673(5) 7.1779(3) 5.8045(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma.1 (#62.441) (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: mmm.1 (8.1.24)
    [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	0.96(3)	2.89(2)	-0.67(6)	3.12
Fe2	Fe	0.2292(1)	0.2500	0.5095(6)	4	0,m_y,0	0.0	-3.89(3)	0.0	3.89

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	0.96000	2.89000	-0.67000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	0.96000	-2.89000	0.67000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.96000	2.89000	0.67000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.96000	-2.89000	-0.67000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.22920	0.25000	0.50950	0,m_y,0	-3.89000
2	0.72920	0.25000	0.99050	0,-m_y,0	3.89000
3	0.77080	0.75000	0.49050	0,m_y,0	-3.89000
4	0.27080	0.75000	0.00950	0,-m_y,0	3.89000

[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
mGM1+	1	1	general	primary	4

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.
The signs of the z-components of the moments in the figure of the paper is inconsistent with the moment components indicated in the corresponding table. The table has been assumed correct.

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 (#0.1172)

Fe₂SiS₄ (#0.1172)