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B2O3

Alexandria ALEX

Alex-ID: agm077120601 · Space group: Cm (#8)

Basic Information

Formula
B2O3
Alex-ID
agm077120601
Elements
2
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.33
ų
Cell a
7.2932
Å
Cell b
7.0712
Å
Cell c
7.7810
Å
α angle
116.80
°
β angle
97.70
°
γ angle
119.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2O3
B
8.00 · 40.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-2.6879
eV/atom
Corrected total energy
-166.6762
eV
Raw total energy
-158.2487
eV

Electronic Structure

Indirect band gap
5.1987
eV
Direct band gap
5.2797
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4472_spg8

Decomposition

B2O3

Computed at

2025-01-19 15:16:30

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: agm077120601).

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 agm077120601
data_agm077120601
_cell_length_a     7.29322
_cell_length_b     7.07122
_cell_length_c     7.78098
_cell_angle_alpha  116.79789
_cell_angle_beta   97.69600
_cell_angle_gamma  119.04013
_cell_volume       279.33120
_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
  B1 B 0.80832 0.71448 0.42830 1.00000
  B2 B 0.00338 0.71995 0.18228 1.00000
  B3 B 0.51102 0.98647 0.91260 1.00000
  B4 B 0.66009 0.27997 0.34798 1.00000
  B5 B 0.61052 0.68850 0.86052 1.00000
  B6 B 0.00192 0.01566 0.18122 1.00000
  B7 B 0.80707 0.07101 0.42678 1.00000
  B8 B 0.61417 0.33101 0.85877 1.00000
  O1 O 0.69720 0.52297 0.46325 1.00000
  O2 O 0.46810 0.07238 0.79554 1.00000
  O3 O 0.46128 0.73704 0.80329 1.00000
  O4 O 0.85430 0.48163 0.97889 1.00000
  O5 O 0.97283 0.72834 0.35485 1.00000
  O6 O 0.59191 0.14182 0.13150 1.00000
  O7 O 0.51646 0.43720 0.81136 1.00000
  O8 O 0.97167 0.14949 0.35342 1.00000
  O9 O 0.74620 0.88007 0.46399 1.00000
  O10 O 0.15860 0.95967 0.20855 1.00000
  O11 O 0.85077 0.89858 0.97710 1.00000
  O12 O 0.69419 0.18374 0.45981 1.00000
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