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Fe2SiS4

Alexandria ALEX

Alex-ID: agm005267217 · Space group: Fd-3m (#227)

Basic Information

Formula
Fe2SiS4
Alex-ID
agm005267217
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
240.06
ų
Cell a
6.9760
Å
Cell b
6.9760
Å
Cell c
6.9760
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SiS4
Fe
4.00 · 28.6%
Si
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2843
eV/atom
Formation energy
-0.6802
eV/atom
Corrected total energy
-87.2396
eV
Raw total energy
-81.9319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1216
Total magnetisation
14.6248
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

SiS2 FeS

Computed at

2023-05-06 20:25:42.547022

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: agm005267217).

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 agm005267217
data_agm005267217
_cell_length_a     6.97604
_cell_length_b     6.97604
_cell_length_c     6.97604
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       240.05512
_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
  Fe1 Fe 0.62500 0.62500 0.12500 1.00000
  Fe2 Fe 0.62500 0.12500 0.62500 1.00000
  Fe3 Fe 0.62500 0.62500 0.62500 1.00000
  Fe4 Fe 0.12500 0.62500 0.62500 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.25000 1.00000
  S1 S 0.87230 0.87230 0.38309 1.00000
  S2 S 0.87230 0.38309 0.87230 1.00000
  S3 S 0.87230 0.87230 0.87230 1.00000
  S4 S 0.38309 0.87230 0.87230 1.00000
  S5 S 0.37770 0.37770 0.86691 1.00000
  S6 S 0.37770 0.86691 0.37770 1.00000
  S7 S 0.37770 0.37770 0.37770 1.00000
  S8 S 0.86691 0.37770 0.37770 1.00000
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