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B2O3

Alexandria ALEX

Alex-ID: agm090194754 · Space group: P1 (#1)

Basic Information

Formula
B2O3
Alex-ID
agm090194754
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
303.46
ų
Cell a
4.7424
Å
Cell b
6.5321
Å
Cell c
10.6958
Å
α angle
69.49
°
β angle
80.63
°
γ angle
79.63
°

Composition

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

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.7816
eV/atom
Corrected total energy
-168.5510
eV
Raw total energy
-160.1235
eV

Electronic Structure

Indirect band gap
5.8693
eV
Direct band gap
5.8718
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

A2B3_4604_spg1

Decomposition

B2O3

Computed at

2025-03-18 13:25:25

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: agm090194754).

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 agm090194754
data_agm090194754
_cell_length_a     4.74242
_cell_length_b     6.53208
_cell_length_c     10.69576
_cell_angle_alpha  69.48700
_cell_angle_beta   80.63139
_cell_angle_gamma  79.63371
_cell_volume       303.46398
_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 0.61836 0.92273 0.70674 1.00000
  B2 B 0.59823 0.25442 0.78277 1.00000
  B3 B 0.32170 0.80636 0.92979 1.00000
  B4 B 0.08220 0.20672 0.84791 1.00000
  B5 B 0.30682 0.27622 0.32408 1.00000
  B6 B 0.27470 0.67853 0.17911 1.00000
  B7 B 0.67623 0.96979 0.46339 1.00000
  B8 B 0.08000 0.98814 0.27626 1.00000
  O1 O 0.69619 0.85457 0.59711 1.00000
  O2 O 0.34109 0.65169 0.05485 1.00000
  O3 O 0.86595 0.89704 0.37054 1.00000
  O4 O 0.14950 0.19204 0.26249 1.00000
  O5 O 0.81680 0.32463 0.81976 1.00000
  O6 O 0.10189 0.98157 0.90721 1.00000
  O7 O 0.66466 0.12921 0.69823 1.00000
  O8 O 0.46413 0.14313 0.42727 1.00000
  O9 O 0.21934 0.88853 0.18590 1.00000
  O10 O 0.29491 0.49996 0.29342 1.00000
  O11 O 0.31686 0.31790 0.82342 1.00000
  O12 O 0.51469 0.77621 0.82571 1.00000
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