Navigation

HEAS Data Platform · Materials Science Database

B2O3

Alexandria ALEX

Alex-ID: agm080927953 · Space group: P1 (#1)

Basic Information

Formula
B2O3
Alex-ID
agm080927953
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
313.72
ų
Cell a
7.4002
Å
Cell b
7.6752
Å
Cell c
7.2178
Å
α angle
117.81
°
β angle
116.00
°
γ angle
90.63
°

Composition

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

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-2.7260
eV/atom
Corrected total energy
-167.4370
eV
Raw total energy
-159.0096
eV

Electronic Structure

Indirect band gap
5.4890
eV
Direct band gap
5.5403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4507_spg1

Decomposition

B2O3

Computed at

2025-02-22 19:38:51

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: agm080927953).

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 agm080927953
data_agm080927953
_cell_length_a     7.40021
_cell_length_b     7.67524
_cell_length_c     7.21782
_cell_angle_alpha  117.80650
_cell_angle_beta   115.99696
_cell_angle_gamma  90.63397
_cell_volume       313.72414
_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 0.94361 0.68371 0.93176 1.00000
  B2 B 0.36522 0.37759 0.99181 1.00000
  B3 B 0.66963 0.83706 0.79161 1.00000
  B4 B 0.02596 0.36888 0.33831 1.00000
  B5 B 0.36031 0.53240 0.39796 1.00000
  B6 B 0.91938 0.39276 0.95256 1.00000
  B7 B 0.03439 0.38603 0.68839 1.00000
  B8 B 0.66373 0.20599 0.99136 1.00000
  O1 O 0.03156 0.60396 0.79407 1.00000
  O2 O 0.24692 0.36096 0.77908 1.00000
  O3 O 0.92307 0.59516 0.05650 1.00000
  O4 O 0.21942 0.49669 0.46092 1.00000
  O5 O 0.86224 0.85113 0.95560 1.00000
  O6 O 0.58385 0.00224 0.84326 1.00000
  O7 O 0.88636 0.29655 0.07876 1.00000
  O8 O 0.55489 0.66063 0.57006 1.00000
  O9 O 0.91298 0.27605 0.74225 1.00000
  O10 O 0.56218 0.34396 0.05515 1.00000
  O11 O 0.29693 0.43051 0.15704 1.00000
  O12 O 0.93738 0.29775 0.42356 1.00000
Get direct link