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BH2

Alexandria ALEX

Alex-ID: agm005681893 · Space group: Fm-3m (#225)

Basic Information

Formula
BH2
Alex-ID
agm005681893
Elements
2
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
42.99
ų
Cell a
3.9322
Å
Cell b
3.9323
Å
Cell c
3.9321
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH2
B
3.00 · 33.3%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
1.4672
eV/atom
Formation energy
1.3030
eV/atom
Corrected total energy
-27.7437
eV
Raw total energy
-27.7437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_699_spg225

Decomposition

B2H5 B5H7

Computed at

2023-06-14 17:07:27.115736

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: agm005681893).

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 agm005681893
data_agm005681893
_cell_length_a     3.93222
_cell_length_b     3.93228
_cell_length_c     3.93208
_cell_angle_alpha  60.00070
_cell_angle_beta   60.00214
_cell_angle_gamma  59.99717
_cell_volume       42.99229
_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 0.00000 0.00000 0.00000 1.00000
  B2 B 0.75000 0.75000 0.75000 1.00000
  B3 B 0.25000 0.25000 0.25000 1.00000
  H1 H 0.25884 0.74116 0.74116 1.00000
  H2 H 0.74115 0.74115 0.25885 1.00000
  H3 H 0.74114 0.25886 0.74114 1.00000
  H4 H 0.74116 0.25884 0.25884 1.00000
  H5 H 0.25885 0.25885 0.74115 1.00000
  H6 H 0.25886 0.74114 0.25886 1.00000
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