Navigation

HEAS Data Platform · Materials Science Database

FeSe3

Alexandria ALEX

Alex-ID: agm005497681 · Space group: Pmmn (#59)

Basic Information

Formula
FeSe3
Alex-ID
agm005497681
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
189.46
ų
Cell a
3.3391
Å
Cell b
5.0451
Å
Cell c
11.2466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSe3
Fe
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2737
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-37.7537
eV
Raw total energy
-37.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
6.1153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1845_spg59

Decomposition

FeSe2 Se

Computed at

2023-03-18 23:10:55.457140

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: agm005497681).

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 agm005497681
data_agm005497681
_cell_length_a     3.33907
_cell_length_b     5.04511
_cell_length_c     11.24661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.45996
_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 0.00000 0.45894 0.00000 1.00000
  Fe2 Fe 0.50000 0.54106 0.50000 1.00000
  Se1 Se 0.50000 0.13076 0.00000 1.00000
  Se2 Se 0.00000 0.86924 0.50000 1.00000
  Se3 Se 0.00000 0.36502 0.37291 1.00000
  Se4 Se 0.00000 0.36502 0.62709 1.00000
  Se5 Se 0.50000 0.63498 0.87291 1.00000
  Se6 Se 0.50000 0.63498 0.12709 1.00000
Get direct link