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BO3

Alexandria ALEX

Alex-ID: agm005247216 · Space group: P3_2 (#145)

Alexandria Database API

Basic Information

Formula
BO3
Alex-ID
agm005247216
Elements
2
Sites
24
Space group
P3_2 (#145)
Crystal system
trigonal
Volume
328.16
ų
Cell a
6.5280
Å
Cell b
6.5280
Å
Cell c
8.8918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BO3
B
6.00 · 25.0%
O
18.00 · 75.0%

Energy & Stability

Energy above hull
0.7763
eV/atom
Formation energy
-0.9754
eV/atom
Corrected total energy
-152.7224
eV
Raw total energy
-140.0812
eV

Electronic Structure

Indirect band gap
0.0660
eV
Direct band gap
0.0852
eV
DOS at Fermi level
4.0965
Total magnetisation
18.0002
μB

Additional Information

Prototype ID

AB3_3590_spg145

Decomposition

B2O3 O2

Computed at

2023-05-09 12:47:41.433776

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: agm005247216).

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 agm005247216
data_agm005247216
_cell_length_a     6.52802
_cell_length_b     6.52802
_cell_length_c     8.89181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.15880
_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 0.40015 0.28523 0.36661 1.00000
  B2 B 0.71477 0.11492 0.03328 1.00000
  B3 B 0.88508 0.59985 0.69994 1.00000
  B4 B 0.07906 0.63151 0.38897 1.00000
  B5 B 0.36849 0.44755 0.05564 1.00000
  B6 B 0.55245 0.92094 0.72230 1.00000
  O1 O 0.16737 0.22358 0.33390 1.00000
  O2 O 0.77642 0.94379 0.00057 1.00000
  O3 O 0.05621 0.83263 0.66723 1.00000
  O4 O 0.57199 0.52111 0.35091 1.00000
  O5 O 0.47889 0.05088 0.01758 1.00000
  O6 O 0.94912 0.42801 0.68424 1.00000
  O7 O 0.45446 0.12067 0.41177 1.00000
  O8 O 0.87933 0.33379 0.07843 1.00000
  O9 O 0.66621 0.54554 0.74510 1.00000
  O10 O 0.28979 0.68695 0.32725 1.00000
  O11 O 0.31305 0.60284 0.99392 1.00000
  O12 O 0.39716 0.71021 0.66058 1.00000
  O13 O 0.01653 0.80321 0.41630 1.00000
  O14 O 0.19679 0.21332 0.08296 1.00000
  O15 O 0.78668 0.98347 0.74963 1.00000
  O16 O 0.91316 0.39954 0.42503 1.00000
  O17 O 0.60046 0.51362 0.09170 1.00000
  O18 O 0.48638 0.08684 0.75836 1.00000
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