Navigation

HEAS Data Platform · Materials Science Database

B3H7CO

Alexandria ALEX

Alex-ID: agm005265502 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
B3H7CO
Alex-ID
agm005265502
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.63
ų
Cell a
5.8524
Å
Cell b
5.8969
Å
Cell c
8.7912
Å
α angle
77.30
°
β angle
75.94
°
γ angle
77.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3H7CO
B
6.00 · 25.0%
H
14.00 · 58.3%
C
2.00 · 8.3%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.3535
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-120.2715
eV
Raw total energy
-118.8669
eV

Electronic Structure

Indirect band gap
4.1716
eV
Direct band gap
4.2011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D7_29_spg1

Decomposition

B5H7 B6O H4C B2O3

Computed at

2023-05-09 14:35:00.998235

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: agm005265502).

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 agm005265502
data_agm005265502
_cell_length_a     5.85243
_cell_length_b     5.89689
_cell_length_c     8.79117
_cell_angle_alpha  77.29858
_cell_angle_beta   75.93881
_cell_angle_gamma  77.30136
_cell_volume       282.62684
_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 0.83023 0.26807 0.34831 1.00000
  B2 B 0.59087 0.38565 0.23615 1.00000
  B3 B 0.77706 0.57545 0.24659 1.00000
  B4 B 0.15776 0.73743 0.65700 1.00000
  B5 B 0.39664 0.61991 0.76961 1.00000
  B6 B 0.21036 0.43020 0.75915 1.00000
  H1 H 0.70334 0.12907 0.42723 1.00000
  H2 H 0.91350 0.34063 0.43811 1.00000
  H3 H 0.62852 0.26858 0.13341 1.00000
  H4 H 0.39536 0.40756 0.32049 1.00000
  H5 H 0.62648 0.59475 0.15223 1.00000
  H6 H 0.95959 0.60588 0.15202 1.00000
  H7 H 0.69418 0.71175 0.33732 1.00000
  H8 H 0.28481 0.87626 0.57809 1.00000
  H9 H 0.07454 0.66477 0.56723 1.00000
  H10 H 0.35875 0.73738 0.87214 1.00000
  H11 H 0.59240 0.59757 0.68562 1.00000
  H12 H 0.36052 0.41106 0.85379 1.00000
  H13 H 0.02751 0.40025 0.85352 1.00000
  H14 H 0.29335 0.29345 0.66874 1.00000
  C1 C 0.03765 0.12798 0.24669 1.00000
  C2 C 0.95039 0.87739 0.75875 1.00000
  O1 O 0.79507 0.98341 0.83536 1.00000
  O2 O 0.19311 0.02154 0.17045 1.00000
Get direct link