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Be2Se

Alexandria ALEX

Alex-ID: agm005461929 · Space group: Ima2 (#46)

Basic Information

Formula
Be2Se
Alex-ID
agm005461929
Elements
2
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
105.84
ų
Cell a
5.7312
Å
Cell b
5.7312
Å
Cell c
5.7312
Å
α angle
143.46
°
β angle
101.18
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Se
Be
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4865
eV/atom
Formation energy
-0.0478
eV/atom
Corrected total energy
-22.1726
eV
Raw total energy
-22.1726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3338
eV
DOS at Fermi level
0.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3167_spg46

Decomposition

BeSe Be

Computed at

2023-03-18 07:17:35.306365

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: agm005461929).

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 agm005461929
data_agm005461929
_cell_length_a     5.73123
_cell_length_b     5.73123
_cell_length_c     5.73123
_cell_angle_alpha  143.45776
_cell_angle_beta   101.18379
_cell_angle_gamma  90.15040
_cell_volume       105.83711
_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 0.78922 0.95101 0.33821 1.00000
  Be2 Be 0.61280 0.45101 0.66179 1.00000
  Be3 Be 0.40549 0.77862 0.12688 1.00000
  Be4 Be 0.65174 0.27862 0.87312 1.00000
  Se1 Se 0.18155 0.18583 0.49572 1.00000
  Se2 Se 0.69011 0.68583 0.50428 1.00000
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