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BeSe

Alexandria ALEX

Alex-ID: agm005490544 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BeSe
Alex-ID
agm005490544
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
144.95
ų
Cell a
3.5715
Å
Cell b
3.5715
Å
Cell c
13.1212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeSe
Be
4.00 · 50.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0384
eV/atom
Formation energy
0.2369
eV/atom
Corrected total energy
-26.9719
eV
Raw total energy
-26.9719
eV

Electronic Structure

Indirect band gap
0.2286
eV
Direct band gap
0.5922
eV
DOS at Fermi level
0.3294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_29_spg194

Decomposition

BeSe

Computed at

2023-03-18 09:04:19.137481

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: agm005490544).

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 agm005490544
data_agm005490544
_cell_length_a     3.57153
_cell_length_b     3.57153
_cell_length_c     13.12117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.94812
_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 0.00000 0.00000 0.25000 1.00000
  Be2 Be 0.00000 0.00000 0.75000 1.00000
  Be3 Be 0.33333 0.66667 0.75000 1.00000
  Be4 Be 0.66667 0.33333 0.25000 1.00000
  Se1 Se 0.33333 0.66667 0.13008 1.00000
  Se2 Se 0.66667 0.33333 0.63008 1.00000
  Se3 Se 0.66667 0.33333 0.86992 1.00000
  Se4 Se 0.33333 0.66667 0.36992 1.00000
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