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Mg2FeW3S8

Alexandria ALEX

Alex-ID: agm005232863 · Space group: R3m (#160)

Basic Information

Formula
Mg2FeW3S8
Alex-ID
agm005232863
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
256.44
ų
Cell a
7.4312
Å
Cell b
7.4312
Å
Cell c
7.4312
Å
α angle
55.00
°
β angle
55.00
°
γ angle
55.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2FeW3S8
Mg
2.00 · 14.3%
Fe
1.00 · 7.1%
W
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-1.0987
eV/atom
Corrected total energy
-98.9125
eV
Raw total energy
-93.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
5.2618
Total magnetisation
4.0218
μB

Additional Information

Prototype ID

AB2C3D8_190_spg160

Decomposition

MgS Fe WS2

Computed at

2023-05-06 17:05:17.553534

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232863).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005232863
data_agm005232863
_cell_length_a     7.43121
_cell_length_b     7.43121
_cell_length_c     7.43121
_cell_angle_alpha  55.00319
_cell_angle_beta   55.00319
_cell_angle_gamma  55.00319
_cell_volume       256.44116
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.97153 0.97153 0.97153 1.00000
  Mg2 Mg 0.14314 0.14314 0.14314 1.00000
  Fe1 Fe 0.47113 0.47113 0.47113 1.00000
  W1 W 0.92881 0.52833 0.52833 1.00000
  W2 W 0.52833 0.52833 0.92881 1.00000
  W3 W 0.52833 0.92881 0.52833 1.00000
  S1 S 0.75558 0.75558 0.75558 1.00000
  S2 S 0.73137 0.23182 0.23182 1.00000
  S3 S 0.23182 0.73137 0.23182 1.00000
  S4 S 0.23182 0.23182 0.73137 1.00000
  S5 S 0.72263 0.26928 0.72263 1.00000
  S6 S 0.72263 0.72263 0.26928 1.00000
  S7 S 0.27001 0.27001 0.27001 1.00000
  S8 S 0.26928 0.72263 0.72263 1.00000
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