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Be4Se

Alexandria ALEX

Alex-ID: agm005408732 · Space group: Im-3m (#229)

Basic Information

Formula
Be4Se
Alex-ID
agm005408732
Elements
2
Sites
5
Space group
Im-3m (#229)
Crystal system
cubic
Volume
69.88
ų
Cell a
4.4943
Å
Cell b
4.4943
Å
Cell c
4.4943
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Se
Be
4.00 · 80.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
1.3064
eV/atom
Formation energy
0.9858
eV/atom
Corrected total energy
-13.4664
eV
Raw total energy
-13.4664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_45_spg229

Decomposition

BeSe Be

Computed at

2023-03-17 10:35:12.219408

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: agm005408732).

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 agm005408732
data_agm005408732
_cell_length_a     4.49426
_cell_length_b     4.49426
_cell_length_c     4.49426
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       69.88017
_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
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Be4 Be 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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