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B2O3

Alexandria ALEX

Alex-ID: agm090183152 · Space group: P1 (#1)

Basic Information

Formula
B2O3
Alex-ID
agm090183152
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.95
ų
Cell a
4.4217
Å
Cell b
6.2824
Å
Cell c
10.1166
Å
α angle
77.33
°
β angle
85.18
°
γ angle
86.49
°

Composition

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

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.7921
eV/atom
Corrected total energy
-168.7597
eV
Raw total energy
-160.3323
eV

Electronic Structure

Indirect band gap
5.9972
eV
Direct band gap
6.1172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4605_spg1

Decomposition

B2O3

Computed at

2025-03-14 10:26:35

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: agm090183152).

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 agm090183152
data_agm090183152
_cell_length_a     4.42171
_cell_length_b     6.28242
_cell_length_c     10.11658
_cell_angle_alpha  77.32902
_cell_angle_beta   85.18093
_cell_angle_gamma  86.48791
_cell_volume       272.95008
_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 0.04028 0.74712 0.92590 1.00000
  B2 B 0.54212 0.91686 0.83803 1.00000
  B3 B 0.26495 0.29702 0.37693 1.00000
  B4 B 0.40119 0.05528 0.59874 1.00000
  B5 B 0.04338 0.35156 0.05906 1.00000
  B6 B 0.94636 0.63386 0.38433 1.00000
  B7 B 0.54010 0.23243 0.15775 1.00000
  B8 B 0.42081 0.76969 0.45661 1.00000
  O1 O 0.11497 0.76559 0.43814 1.00000
  O2 O 0.84747 0.19776 0.12761 1.00000
  O3 O 0.44761 0.18844 0.29484 1.00000
  O4 O 0.92816 0.55053 0.99247 1.00000
  O5 O 0.26543 0.23343 0.51625 1.00000
  O6 O 0.34411 0.78519 0.92641 1.00000
  O7 O 0.07558 0.47027 0.32356 1.00000
  O8 O 0.50081 0.86812 0.55588 1.00000
  O9 O 0.63424 0.66181 0.38503 1.00000
  O10 O 0.35136 0.30023 0.05599 1.00000
  O11 O 0.84769 0.90640 0.85761 1.00000
  O12 O 0.44414 0.06924 0.72821 1.00000
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