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B2O3

Alexandria ALEX

Alex-ID: agm080959141 · Space group: P1 (#1)

Basic Information

Formula
B2O3
Alex-ID
agm080959141
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.09
ų
Cell a
4.4123
Å
Cell b
7.1869
Å
Cell c
7.9839
Å
α angle
115.03
°
β angle
101.47
°
γ angle
89.26
°

Composition

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

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-2.6891
eV/atom
Corrected total energy
-166.7008
eV
Raw total energy
-158.2733
eV

Electronic Structure

Indirect band gap
4.9126
eV
Direct band gap
4.9126
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4572_spg1

Decomposition

B2O3

Computed at

2025-03-10 06:11:51

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: agm080959141).

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 agm080959141
data_agm080959141
_cell_length_a     4.41226
_cell_length_b     7.18688
_cell_length_c     7.98391
_cell_angle_alpha  115.02806
_cell_angle_beta   101.47401
_cell_angle_gamma  89.26168
_cell_volume       224.09038
_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 0.66106 0.84561 0.89624 1.00000
  B2 B 0.78451 0.64456 0.57635 1.00000
  B3 B 0.51115 0.18510 0.10043 1.00000
  B4 B 0.78973 0.25367 0.42500 1.00000
  B5 B 0.27312 0.14811 0.62038 1.00000
  B6 B 0.73135 0.95560 0.51374 1.00000
  B7 B 0.50752 0.45998 0.97986 1.00000
  B8 B 0.02561 0.64962 0.00986 1.00000
  O1 O 0.90699 0.83851 0.02538 1.00000
  O2 O 0.47804 0.37473 0.11478 1.00000
  O3 O 0.43025 0.99030 0.51504 1.00000
  O4 O 0.33869 0.64319 0.01853 1.00000
  O5 O 0.61083 0.69340 0.70839 1.00000
  O6 O 0.89871 0.45231 0.50490 1.00000
  O7 O 0.48902 0.01313 0.93034 1.00000
  O8 O 0.35381 0.30629 0.77843 1.00000
  O9 O 0.92898 0.11819 0.51504 1.00000
  O10 O 0.83462 0.48978 0.98563 1.00000
  O11 O 0.87099 0.78866 0.51598 1.00000
  O12 O 0.57694 0.15112 0.26680 1.00000
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