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BH3

Alexandria ALEX

Alex-ID: agm070907346 · Space group: P-1 (#2)

Basic Information

Formula
BH3
Alex-ID
agm070907346
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.35
ų
Cell a
6.2567
Å
Cell b
5.9172
Å
Cell c
6.2446
Å
α angle
112.15
°
β angle
122.67
°
γ angle
97.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH3
B
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-67.8619
eV
Raw total energy
-67.8619
eV

Electronic Structure

Indirect band gap
5.0926
eV
Direct band gap
5.0997
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5145_spg2

Decomposition

B2H5 BH9

Computed at

2024-08-07 19:44:46.138198

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: agm070907346).

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 agm070907346
data_agm070907346
_cell_length_a     6.25671
_cell_length_b     5.91717
_cell_length_c     6.24463
_cell_angle_alpha  112.15148
_cell_angle_beta   122.66844
_cell_angle_gamma  97.77404
_cell_volume       162.34531
_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 0.86227 0.47977 0.59498 1.00000
  B2 B 0.15931 0.53101 0.92576 1.00000
  B3 B 0.58639 0.90159 0.80826 1.00000
  B4 B 0.43492 0.10956 0.71220 1.00000
  H1 H 0.59988 0.02038 0.67164 1.00000
  H2 H 0.81477 0.00203 0.04920 1.00000
  H3 H 0.14505 0.36789 0.99223 1.00000
  H4 H 0.87669 0.64286 0.52851 1.00000
  H5 H 0.46102 0.66185 0.63173 1.00000
  H6 H 0.06757 0.40713 0.64711 1.00000
  H7 H 0.20649 0.00922 0.47133 1.00000
  H8 H 0.95400 0.60366 0.87360 1.00000
  H9 H 0.37408 0.73009 0.08347 1.00000
  H10 H 0.56042 0.34929 0.88878 1.00000
  H11 H 0.42140 0.99074 0.84877 1.00000
  H12 H 0.64738 0.28077 0.43725 1.00000
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