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BH3

Alexandria ALEX

Alex-ID: agm070924632 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
BH3
Alex-ID
agm070924632
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
414.49
ų
Cell a
7.4560
Å
Cell b
7.4560
Å
Cell c
7.4560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH3
B
8.00 · 25.0%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.3077
eV/atom
Formation energy
0.1624
eV/atom
Corrected total energy
-125.9762
eV
Raw total energy
-125.9762
eV

Electronic Structure

Indirect band gap
2.7557
eV
Direct band gap
2.7557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5142_spg212

Decomposition

B2H5 BH9

Computed at

2024-08-07 19:07:10.455376

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: agm070924632).

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 agm070924632
data_agm070924632
_cell_length_a     7.45599
_cell_length_b     7.45599
_cell_length_c     7.45599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.49107
_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 0.23059 0.23059 0.23059 1.00000
  B2 B 0.26941 0.76941 0.73059 1.00000
  B3 B 0.76941 0.73059 0.26941 1.00000
  B4 B 0.73059 0.26941 0.76941 1.00000
  B5 B 0.48059 0.98059 0.51941 1.00000
  B6 B 0.01941 0.01941 0.01941 1.00000
  B7 B 0.98059 0.51941 0.48059 1.00000
  B8 B 0.51941 0.48059 0.98059 1.00000
  H1 H 0.06897 0.10269 0.89111 1.00000
  H2 H 0.43103 0.89731 0.39111 1.00000
  H3 H 0.93103 0.60269 0.60889 1.00000
  H4 H 0.56897 0.39731 0.10889 1.00000
  H5 H 0.89111 0.06897 0.10269 1.00000
  H6 H 0.39111 0.43103 0.89731 1.00000
  H7 H 0.60889 0.93103 0.60269 1.00000
  H8 H 0.10889 0.56897 0.39731 1.00000
  H9 H 0.10269 0.89111 0.06897 1.00000
  H10 H 0.89731 0.39111 0.43103 1.00000
  H11 H 0.60269 0.60889 0.93103 1.00000
  H12 H 0.39731 0.10889 0.56897 1.00000
  H13 H 0.35269 0.81897 0.85889 1.00000
  H14 H 0.14731 0.18103 0.35889 1.00000
  H15 H 0.85269 0.68103 0.14111 1.00000
  H16 H 0.64731 0.31897 0.64111 1.00000
  H17 H 0.31897 0.64111 0.64731 1.00000
  H18 H 0.68103 0.14111 0.85269 1.00000
  H19 H 0.18103 0.35889 0.14731 1.00000
  H20 H 0.81897 0.85889 0.35269 1.00000
  H21 H 0.14111 0.85269 0.68103 1.00000
  H22 H 0.64111 0.64731 0.31897 1.00000
  H23 H 0.85889 0.35269 0.81897 1.00000
  H24 H 0.35889 0.14731 0.18103 1.00000
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