Navigation

HEAS Data Platform · Materials Science Database

BeO2

Alexandria ALEX

Alex-ID: agm005249422 · Space group: Pbam (#55)

Basic Information

Formula
BeO2
Alex-ID
agm005249422
Elements
2
Sites
12
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
149.65
ų
Cell a
5.5368
Å
Cell b
3.5806
Å
Cell c
7.5489
Å
α angle
89.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeO2
Be
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5629
eV/atom
Formation energy
-1.5651
eV/atom
Corrected total energy
-73.3511
eV
Raw total energy
-69.6214
eV

Electronic Structure

Indirect band gap
0.2250
eV
Direct band gap
0.3586
eV
DOS at Fermi level
1.1250
Total magnetisation
0.0069
μB

Additional Information

Prototype ID

AB2_3286_spg55

Decomposition

BeO6 BeO

Computed at

2023-04-21 12:55:22.756861

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: agm005249422).

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 agm005249422
data_agm005249422
_cell_length_a     5.53677
_cell_length_b     3.58057
_cell_length_c     7.54890
_cell_angle_alpha  89.84571
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.65475
_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 0.91496 0.00028 0.43006 1.00000
  Be2 Be 0.41496 0.99972 0.56994 1.00000
  Be3 Be 0.08524 0.99976 0.06993 1.00000
  Be4 Be 0.58524 0.00024 0.93007 1.00000
  O1 O 0.65558 0.00028 0.48217 1.00000
  O2 O 0.15558 0.99972 0.51783 1.00000
  O3 O 0.34460 0.99959 0.01780 1.00000
  O4 O 0.84460 0.00041 0.98220 1.00000
  O5 O 0.00043 0.31824 0.25007 1.00000
  O6 O 0.50043 0.68176 0.74993 1.00000
  O7 O 0.99984 0.68179 0.24998 1.00000
  O8 O 0.49984 0.31821 0.75002 1.00000
Get direct link