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FePS3

Alexandria ALEX

Alex-ID: agm005288781 · Space group: P-1 (#2)

Basic Information

Formula
FePS3
Alex-ID
agm005288781
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.15
ų
Cell a
5.8905
Å
Cell b
5.8887
Å
Cell c
7.4065
Å
α angle
106.05
°
β angle
83.44
°
γ angle
118.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePS3
Fe
2.00 · 20.0%
P
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.6437
eV/atom
Corrected total energy
-58.9468
eV
Raw total energy
-54.9661
eV

Electronic Structure

Indirect band gap
0.1635
eV
Direct band gap
0.1706
eV
DOS at Fermi level
0.8968
Total magnetisation
8.0180
μB

Additional Information

Prototype ID

ABC3_86_spg12

Decomposition

FePS P4S7 FeS2

Computed at

2023-05-08 14:05:12.391233

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: agm005288781).

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 agm005288781
data_agm005288781
_cell_length_a     5.89055
_cell_length_b     5.88872
_cell_length_c     7.40646
_cell_angle_alpha  106.05438
_cell_angle_beta   83.44149
_cell_angle_gamma  118.87016
_cell_volume       216.15188
_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 0.36292 0.63799 0.00009 1.00000
  Fe2 Fe 0.63708 0.36201 0.99991 1.00000
  P1 P 0.99150 0.04281 0.15432 1.00000
  P2 P 0.00850 0.95719 0.84568 1.00000
  S1 S 0.99541 0.72854 0.21645 1.00000
  S2 S 0.00459 0.27146 0.78355 1.00000
  S3 S 0.65687 0.06735 0.21663 1.00000
  S4 S 0.67517 0.59704 0.76444 1.00000
  S5 S 0.34313 0.93265 0.78337 1.00000
  S6 S 0.32483 0.40296 0.23556 1.00000
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