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Fe3S

Alexandria ALEX

Alex-ID: agm005492440 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Fe3S
Alex-ID
agm005492440
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
98.42
ų
Cell a
5.1584
Å
Cell b
5.1584
Å
Cell c
4.2708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3S
Fe
6.00 · 75.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4077
eV/atom
Formation energy
-0.0158
eV/atom
Corrected total energy
-59.1574
eV
Raw total energy
-57.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
3.1857
Total magnetisation
16.8335
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

FeS Fe

Computed at

2023-03-19 04:31:12.552162

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: agm005492440).

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 agm005492440
data_agm005492440
_cell_length_a     5.15843
_cell_length_b     5.15843
_cell_length_c     4.27078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.41751
_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 0.16129 0.32259 0.25000 1.00000
  Fe2 Fe 0.67741 0.83871 0.25000 1.00000
  Fe3 Fe 0.16129 0.83871 0.25000 1.00000
  Fe4 Fe 0.83871 0.67741 0.75000 1.00000
  Fe5 Fe 0.32259 0.16129 0.75000 1.00000
  Fe6 Fe 0.83871 0.16129 0.75000 1.00000
  S1 S 0.33333 0.66667 0.75000 1.00000
  S2 S 0.66667 0.33333 0.25000 1.00000
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