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FeS

Alexandria ALEX

Alex-ID: agm005283098 · Space group: P-62c (#190)

Alexandria Database API

Basic Information

Formula
FeS
Alex-ID
agm005283098
Elements
2
Sites
24
Space group
P-62c (#190)
Crystal system
hexagonal
Volume
311.29
ų
Cell a
5.8592
Å
Cell b
5.8592
Å
Cell c
10.4701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeS
Fe
12.00 · 50.0%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-0.6030
eV/atom
Corrected total energy
-165.5533
eV
Raw total energy
-157.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0181
Total magnetisation
8.9689
μB

Additional Information

Prototype ID

AB_1956_spg190

Decomposition

FeS

Computed at

2023-05-10 05:44:49.499656

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: agm005283098).

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 agm005283098
data_agm005283098
_cell_length_a     5.85922
_cell_length_b     5.85922
_cell_length_c     10.47011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.28754
_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 0.33706 0.92953 0.11449 1.00000
  Fe2 Fe 0.40753 0.07047 0.88551 1.00000
  Fe3 Fe 0.59247 0.66294 0.11449 1.00000
  Fe4 Fe 0.07047 0.40753 0.11449 1.00000
  Fe5 Fe 0.40753 0.07047 0.61449 1.00000
  Fe6 Fe 0.66294 0.59247 0.61449 1.00000
  Fe7 Fe 0.07047 0.40753 0.38551 1.00000
  Fe8 Fe 0.59247 0.66294 0.38551 1.00000
  Fe9 Fe 0.66294 0.59247 0.88551 1.00000
  Fe10 Fe 0.92953 0.33706 0.61449 1.00000
  Fe11 Fe 0.33706 0.92953 0.38551 1.00000
  Fe12 Fe 0.92953 0.33706 0.88551 1.00000
  S1 S 0.97215 0.64791 0.75000 1.00000
  S2 S 0.66667 0.33333 0.46266 1.00000
  S3 S 0.33333 0.66667 0.96266 1.00000
  S4 S 0.67576 0.02785 0.75000 1.00000
  S5 S 0.35209 0.32424 0.75000 1.00000
  S6 S 0.64791 0.97215 0.25000 1.00000
  S7 S 0.00000 0.00000 0.50000 1.00000
  S8 S 0.66667 0.33333 0.03734 1.00000
  S9 S 0.33333 0.66667 0.53734 1.00000
  S10 S 0.02785 0.67576 0.25000 1.00000
  S11 S 0.00000 0.00000 0.00000 1.00000
  S12 S 0.32424 0.35209 0.25000 1.00000
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