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Fe2S

Alexandria ALEX

Alex-ID: agm005268048 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Fe2S
Alex-ID
agm005268048
Elements
2
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
258.74
ų
Cell a
5.1590
Å
Cell b
5.1590
Å
Cell c
17.7380
Å
α angle
83.14
°
β angle
83.14
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2S
Fe
14.00 · 66.7%
S
7.00 · 33.3%

Energy & Stability

Energy above hull
0.3309
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-152.2780
eV
Raw total energy
-147.6338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
18.9292
Total magnetisation
25.6081
μB

Additional Information

Prototype ID

AB2_2857_spg8

Decomposition

FeS Fe

Computed at

2023-05-08 20:22:31.273068

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: agm005268048).

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 agm005268048
data_agm005268048
_cell_length_a     5.15904
_cell_length_b     5.15904
_cell_length_c     17.73797
_cell_angle_alpha  83.14280
_cell_angle_beta   83.14280
_cell_angle_gamma  33.52876
_cell_volume       258.73589
_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 0.46425 0.46425 0.14682 1.00000
  Fe2 Fe 0.29543 0.29543 0.05582 1.00000
  Fe3 Fe 0.04088 0.04088 0.38041 1.00000
  Fe4 Fe 0.89860 0.89860 0.25947 1.00000
  Fe5 Fe 0.32288 0.32288 0.41006 1.00000
  Fe6 Fe 0.61198 0.61198 0.24851 1.00000
  Fe7 Fe 0.74579 0.74579 0.55267 1.00000
  Fe8 Fe 0.46229 0.46229 0.52241 1.00000
  Fe9 Fe 0.16580 0.16580 0.69757 1.00000
  Fe10 Fe 0.87954 0.87954 0.66733 1.00000
  Fe11 Fe 0.58337 0.58337 0.83954 1.00000
  Fe12 Fe 0.30101 0.30101 0.81253 1.00000
  Fe13 Fe 0.00805 0.00805 0.98730 1.00000
  Fe14 Fe 0.73226 0.73226 0.94073 1.00000
  S1 S 0.63139 0.63139 0.05699 1.00000
  S2 S 0.24599 0.24599 0.18464 1.00000
  S3 S 0.71721 0.71721 0.34722 1.00000
  S4 S 0.13130 0.13130 0.49053 1.00000
  S5 S 0.55117 0.55117 0.63434 1.00000
  S6 S 0.97095 0.97095 0.77887 1.00000
  S7 S 0.39460 0.39460 0.92671 1.00000
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