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BeO2

Alexandria ALEX

Alex-ID: agm005265822 · Space group: I-42d (#122)

Basic Information

Formula
BeO2
Alex-ID
agm005265822
Elements
2
Sites
12
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.67
ų
Cell a
3.7383
Å
Cell b
3.7376
Å
Cell c
9.0660
Å
α angle
90.00
°
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
0.8371
eV/atom
Formation energy
-1.2909
eV/atom
Corrected total energy
-70.0614
eV
Raw total energy
-66.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0930
eV
DOS at Fermi level
1.2042
Total magnetisation
8.0448
μB

Additional Information

Prototype ID

AB2_3287_spg122

Decomposition

BeO6 BeO

Computed at

2023-04-21 12:42:29.693863

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: agm005265822).

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 agm005265822
data_agm005265822
_cell_length_a     3.73826
_cell_length_b     3.73756
_cell_length_c     9.06603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.67040
_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 0.50085 0.25025 0.12499 1.00000
  Be2 Be 0.99915 0.74975 0.62499 1.00000
  Be3 Be 0.49915 0.75025 0.37501 1.00000
  Be4 Be 0.00085 0.24975 0.87501 1.00000
  O1 O 0.25153 0.07278 0.99985 1.00000
  O2 O 0.24847 0.92722 0.49985 1.00000
  O3 O 0.74847 0.57278 0.50015 1.00000
  O4 O 0.75153 0.42722 0.00015 1.00000
  O5 O 0.67723 0.00042 0.25026 1.00000
  O6 O 0.82277 0.99958 0.75026 1.00000
  O7 O 0.32277 0.50042 0.24974 1.00000
  O8 O 0.17723 0.49958 0.74974 1.00000
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