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Fe4Se

Alexandria ALEX

Alex-ID: agm005407652 · Space group: I4/m (#87)

Basic Information

Formula
Fe4Se
Alex-ID
agm005407652
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
55.74
ų
Cell a
4.3378
Å
Cell b
4.3378
Å
Cell c
4.3378
Å
α angle
99.71
°
β angle
99.71
°
γ angle
131.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Se
Fe
4.00 · 80.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4416
eV/atom
Formation energy
0.3306
eV/atom
Corrected total energy
-35.6884
eV
Raw total energy
-35.6884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
6.3734
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

FeSe Fe

Computed at

2023-03-17 15:31:13.337105

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: agm005407652).

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 agm005407652
data_agm005407652
_cell_length_a     4.33776
_cell_length_b     4.33776
_cell_length_c     4.33776
_cell_angle_alpha  99.71219
_cell_angle_beta   99.71219
_cell_angle_gamma  131.49862
_cell_volume       55.73665
_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 0.18373 0.60221 0.78594 1.00000
  Fe2 Fe 0.60221 0.81627 0.41849 1.00000
  Fe3 Fe 0.81627 0.39779 0.21406 1.00000
  Fe4 Fe 0.39779 0.18373 0.58151 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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