Navigation

HEAS Data Platform · Materials Science Database

FeSe

Alexandria ALEX

Alex-ID: agm004444179 · Space group: I-43m (#217)

Basic Information

Formula
FeSe
Alex-ID
agm004444179
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
345.42
ų
Cell a
7.0165
Å
Cell b
7.0165
Å
Cell c
7.0165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSe
Fe
8.00 · 50.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-0.0825
eV/atom
Corrected total energy
-96.9455
eV
Raw total energy
-96.9455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6952
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

FeSe

Computed at

2022-05-30 03:55:59.047654

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: agm004444179).

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 agm004444179
data_agm004444179
_cell_length_a     7.01646
_cell_length_b     7.01646
_cell_length_c     7.01646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.42461
_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 0.12823 0.12823 0.12823 1.00000
  Fe2 Fe 0.12823 0.87177 0.87177 1.00000
  Fe3 Fe 0.87177 0.12823 0.87177 1.00000
  Fe4 Fe 0.87177 0.87177 0.12823 1.00000
  Fe5 Fe 0.62823 0.62823 0.62823 1.00000
  Fe6 Fe 0.62823 0.37177 0.37177 1.00000
  Fe7 Fe 0.37177 0.62823 0.37177 1.00000
  Fe8 Fe 0.37177 0.37177 0.62823 1.00000
  Se1 Se 0.31192 0.31192 0.31192 1.00000
  Se2 Se 0.31192 0.68808 0.68808 1.00000
  Se3 Se 0.68808 0.31192 0.68808 1.00000
  Se4 Se 0.68808 0.68808 0.31192 1.00000
  Se5 Se 0.81192 0.81192 0.81192 1.00000
  Se6 Se 0.81192 0.18808 0.18808 1.00000
  Se7 Se 0.18808 0.81192 0.18808 1.00000
  Se8 Se 0.18808 0.18808 0.81192 1.00000
Get direct link