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Fe5Se3

Alexandria ALEX

Alex-ID: agm005490546 · Space group: Cmmm (#65)

Basic Information

Formula
Fe5Se3
Alex-ID
agm005490546
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.66
ų
Cell a
5.3851
Å
Cell b
5.3851
Å
Cell c
4.0364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Se3
Fe
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3965
eV/atom
Formation energy
0.1882
eV/atom
Corrected total energy
-51.2793
eV
Raw total energy
-51.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.7727
Total magnetisation
11.3310
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

FeSe Fe

Computed at

2023-03-18 21:42:35.414747

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: agm005490546).

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 agm005490546
data_agm005490546
_cell_length_a     5.38505
_cell_length_b     5.38505
_cell_length_c     4.03641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.47377
_cell_volume       109.65725
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.25227 0.25227 0.50000 1.00000
  Fe5 Fe 0.74773 0.74773 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.79428 0.20572 0.50000 1.00000
  Se3 Se 0.20572 0.79428 0.50000 1.00000
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