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Ga3BH12

Alexandria ALEX

Alex-ID: agm079290784 · Space group: P1 (#1)

Basic Information

Formula
Ga3BH12
Alex-ID
agm079290784
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
196.32
ų
Cell a
6.6320
Å
Cell b
6.5694
Å
Cell c
5.6637
Å
α angle
105.09
°
β angle
102.65
°
γ angle
116.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3BH12
Ga
3.00 · 18.8%
B
1.00 · 6.3%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-54.6442
eV
Raw total energy
-54.6442
eV

Electronic Structure

Indirect band gap
4.1099
eV
Direct band gap
4.1329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_883_spg1

Decomposition

BH9 Ga GaH6

Computed at

2025-05-27 22:33:18

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: agm079290784).

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 agm079290784
data_agm079290784
_cell_length_a     6.63204
_cell_length_b     6.56940
_cell_length_c     5.66369
_cell_angle_alpha  105.08688
_cell_angle_beta   102.65261
_cell_angle_gamma  116.58476
_cell_volume       196.31993
_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
  Ga1 Ga 0.42794 0.92287 0.57580 1.00000
  Ga2 Ga 0.92310 0.50309 0.56823 1.00000
  Ga3 Ga 0.57404 0.61881 0.20066 1.00000
  B1 B 0.22204 0.24756 0.94452 1.00000
  H1 H 0.20501 0.16397 0.71843 1.00000
  H2 H 0.42417 0.28842 0.09121 1.00000
  H3 H 0.82507 0.61773 0.36225 1.00000
  H4 H 0.22700 0.69684 0.64184 1.00000
  H5 H 0.53389 0.72158 0.47260 1.00000
  H6 H 0.64281 0.11668 0.84312 1.00000
  H7 H 0.30069 0.93135 0.31853 1.00000
  H8 H 0.66421 0.77987 0.04750 1.00000
  H9 H 0.08112 0.11452 0.01899 1.00000
  H10 H 0.88783 0.59913 0.82594 1.00000
  H11 H 0.84905 0.24020 0.38357 1.00000
  H12 H 0.21203 0.43738 0.98679 1.00000
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