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FeSe

Alexandria ALEX

Alex-ID: agm005456318 · Space group: Cm (#8)

Basic Information

Formula
FeSe
Alex-ID
agm005456318
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.62
ų
Cell a
6.0187
Å
Cell b
6.0187
Å
Cell c
6.3299
Å
α angle
63.74
°
β angle
63.74
°
γ angle
31.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSe
Fe
3.00 · 50.0%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-36.3470
eV
Raw total energy
-36.3470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.7043
Total magnetisation
3.4759
μB

Additional Information

Prototype ID

AB_95_spg8

Decomposition

FeSe

Computed at

2023-03-20 20:56:03.228024

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: agm005456318).

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 agm005456318
data_agm005456318
_cell_length_a     6.01866
_cell_length_b     6.01866
_cell_length_c     6.32986
_cell_angle_alpha  63.74093
_cell_angle_beta   63.74093
_cell_angle_gamma  31.23882
_cell_volume       105.62278
_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 0.02869 0.02869 0.95841 1.00000
  Fe2 Fe 0.66689 0.66689 0.06382 1.00000
  Fe3 Fe 0.55721 0.55721 0.58023 1.00000
  Se1 Se 0.36592 0.36592 0.95122 1.00000
  Se2 Se 0.00845 0.00845 0.35341 1.00000
  Se3 Se 0.20617 0.20617 0.59291 1.00000
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