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B6HO

Alexandria ALEX

Alex-ID: agm073027835 · Space group: R-3m (#166)

Basic Information

Formula
B6HO
Alex-ID
agm073027835
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.20
ų
Cell a
5.3113
Å
Cell b
5.3113
Å
Cell c
5.3113
Å
α angle
60.94
°
β angle
60.94
°
γ angle
60.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B6HO
B
12.00 · 75.0%
H
2.00 · 12.5%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3566
eV/atom
Formation energy
-0.3702
eV/atom
Corrected total energy
-102.4484
eV
Raw total energy
-101.0438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2057
eV
DOS at Fermi level
0.3292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1511_spg166

Decomposition

B6O B5H7 B2O3

Computed at

2024-10-29 00:17:17

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: agm073027835).

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 agm073027835
data_agm073027835
_cell_length_a     5.31132
_cell_length_b     5.31132
_cell_length_c     5.31132
_cell_angle_alpha  60.94359
_cell_angle_beta   60.94359
_cell_angle_gamma  60.94359
_cell_volume       108.20042
_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 0.79505 0.31321 0.79505 1.00000
  B2 B 0.20495 0.68679 0.20495 1.00000
  B3 B 0.31321 0.79505 0.79505 1.00000
  B4 B 0.68679 0.20495 0.20495 1.00000
  B5 B 0.79505 0.79505 0.31321 1.00000
  B6 B 0.20495 0.20495 0.68679 1.00000
  B7 B 0.99663 0.99663 0.66399 1.00000
  B8 B 0.00337 0.00337 0.33601 1.00000
  B9 B 0.99663 0.66399 0.99663 1.00000
  B10 B 0.00337 0.33601 0.00337 1.00000
  B11 B 0.66399 0.99663 0.99663 1.00000
  B12 B 0.33601 0.00337 0.00337 1.00000
  H1 H 0.20599 0.20599 0.20599 1.00000
  H2 H 0.79401 0.79401 0.79401 1.00000
  O1 O 0.37964 0.37964 0.37964 1.00000
  O2 O 0.62036 0.62036 0.62036 1.00000
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