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B2O3

Alexandria ALEX

Alex-ID: agm075697702 · Space group: Cc (#9)

Basic Information

Formula
B2O3
Alex-ID
agm075697702
Elements
2
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
259.69
ų
Cell a
8.1807
Å
Cell b
8.1807
Å
Cell c
4.6109
Å
α angle
87.52
°
β angle
92.48
°
γ angle
57.67
°

Composition

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

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.7833
eV/atom
Corrected total energy
-168.5839
eV
Raw total energy
-160.1564
eV

Electronic Structure

Indirect band gap
5.8096
eV
Direct band gap
5.8096
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_4467_spg9

Decomposition

B2O3

Computed at

2025-01-14 08:00:26

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: agm075697702).

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 agm075697702
data_agm075697702
_cell_length_a     8.18071
_cell_length_b     8.18071
_cell_length_c     4.61094
_cell_angle_alpha  87.51954
_cell_angle_beta   92.48046
_cell_angle_gamma  57.67011
_cell_volume       259.69465
_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 0.87222 0.06686 0.65540 1.00000
  B2 B 0.35483 0.55883 0.50460 1.00000
  B3 B 0.44117 0.64517 0.00460 1.00000
  B4 B 0.93314 0.12778 0.15540 1.00000
  B5 B 0.91450 0.42922 0.29111 1.00000
  B6 B 0.23854 0.33035 0.55191 1.00000
  B7 B 0.57078 0.08550 0.79111 1.00000
  B8 B 0.66965 0.76146 0.05191 1.00000
  O1 O 0.36868 0.57711 0.80160 1.00000
  O2 O 0.96624 0.01828 0.40575 1.00000
  O3 O 0.67391 0.14646 0.64050 1.00000
  O4 O 0.85354 0.32609 0.14050 1.00000
  O5 O 0.67516 0.92330 0.98232 1.00000
  O6 O 0.07670 0.32484 0.48232 1.00000
  O7 O 0.37364 0.18150 0.74966 1.00000
  O8 O 0.81850 0.62636 0.24966 1.00000
  O9 O 0.42289 0.63132 0.30160 1.00000
  O10 O 0.98172 0.03376 0.90575 1.00000
  O11 O 0.53299 0.73692 0.91656 1.00000
  O12 O 0.26308 0.46701 0.41656 1.00000
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