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BeO

Alexandria ALEX

Alex-ID: agm071007845 · Space group: C2/m (#12)

Basic Information

Formula
BeO
Alex-ID
agm071007845
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.49
ų
Cell a
4.6886
Å
Cell b
4.6886
Å
Cell c
4.7427
Å
α angle
90.04
°
β angle
89.96
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeO
Be
6.00 · 50.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-3.0599
eV/atom
Corrected total energy
-88.8247
eV
Raw total energy
-84.6109
eV

Electronic Structure

Indirect band gap
6.8168
eV
Direct band gap
6.8168
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2227_spg176

Decomposition

BeO

Computed at

2024-10-28 12:10:06

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: agm071007845).

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 agm071007845
data_agm071007845
_cell_length_a     4.68858
_cell_length_b     4.68858
_cell_length_c     4.74268
_cell_angle_alpha  90.03861
_cell_angle_beta   89.96139
_cell_angle_gamma  60.22273
_cell_volume       90.49155
_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 0.66836 0.00961 0.17091 1.00000
  Be2 Be 0.33164 0.99039 0.82909 1.00000
  Be3 Be 0.32229 0.67771 0.33657 1.00000
  Be4 Be 0.67771 0.32229 0.66343 1.00000
  Be5 Be 0.99039 0.33164 0.17091 1.00000
  Be6 Be 0.00961 0.66836 0.82909 1.00000
  O1 O 0.67915 0.32085 0.30682 1.00000
  O2 O 0.32085 0.67915 0.69318 1.00000
  O3 O 0.98677 0.33661 0.79905 1.00000
  O4 O 0.01323 0.66339 0.20095 1.00000
  O5 O 0.66339 0.01323 0.79905 1.00000
  O6 O 0.33661 0.98677 0.20095 1.00000
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