Navigation

HEAS Data Platform · Materials Science Database

BHO2

Alexandria ALEX

Alex-ID: agm073249236 · Space group: P1 (#1)

Basic Information

Formula
BHO2
Alex-ID
agm073249236
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.36
ų
Cell a
5.3337
Å
Cell b
3.7357
Å
Cell c
6.6589
Å
α angle
86.47
°
β angle
98.90
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BHO2
B
3.00 · 25.0%
H
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-2.2651
eV/atom
Corrected total energy
-86.6825
eV
Raw total energy
-82.4687
eV

Electronic Structure

Indirect band gap
6.0757
eV
Direct band gap
6.0926
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12340_spg1

Decomposition

BHO2

Computed at

2024-12-19 03:07:51

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: agm073249236).

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 agm073249236
data_agm073249236
_cell_length_a     5.33374
_cell_length_b     3.73571
_cell_length_c     6.65887
_cell_angle_alpha  86.46707
_cell_angle_beta   98.89771
_cell_angle_gamma  106.96879
_cell_volume       125.35735
_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 0.19812 0.30593 0.97115 1.00000
  B2 B 0.28310 0.60695 0.63043 1.00000
  B3 B 0.48116 0.60147 0.29884 1.00000
  H1 H 0.97464 0.75202 0.44466 1.00000
  H2 H 0.76867 0.80555 0.10697 1.00000
  H3 H 0.95712 0.90988 0.78468 1.00000
  O1 O 0.35192 0.50272 0.83028 1.00000
  O2 O 0.46119 0.62792 0.50048 1.00000
  O3 O 0.26571 0.38890 0.17485 1.00000
  O4 O 0.97699 0.00872 0.92311 1.00000
  O5 O 0.72692 0.77893 0.24819 1.00000
  O6 O 0.05443 0.71099 0.58637 1.00000
Get direct link