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Be8Se

Alexandria ALEX

Alex-ID: agm005504916 · Space group: I4/mmm (#139)

Basic Information

Formula
Be8Se
Alex-ID
agm005504916
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.90
ų
Cell a
5.4468
Å
Cell b
5.4468
Å
Cell c
5.4468
Å
α angle
95.26
°
β angle
95.26
°
γ angle
144.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Se
Be
8.00 · 88.9%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5654
eV/atom
Formation energy
0.3873
eV/atom
Corrected total energy
-29.8143
eV
Raw total energy
-29.8143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

BeSe Be

Computed at

2023-03-19 11:57:25.851975

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: agm005504916).

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 agm005504916
data_agm005504916
_cell_length_a     5.44681
_cell_length_b     5.44681
_cell_length_c     5.44681
_cell_angle_alpha  95.26295
_cell_angle_beta   95.26295
_cell_angle_gamma  144.74057
_cell_volume       88.90381
_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 0.68396 0.31604 0.00000 1.00000
  Be2 Be 0.31604 0.68396 0.00000 1.00000
  Be3 Be 0.00000 0.65009 0.65009 1.00000
  Be4 Be 0.31604 0.31604 0.63208 1.00000
  Be5 Be 0.65009 0.00000 0.65009 1.00000
  Be6 Be 0.68396 0.68396 0.36792 1.00000
  Be7 Be 0.00000 0.34991 0.34991 1.00000
  Be8 Be 0.34991 0.00000 0.34991 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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