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GaBH4

Alexandria ALEX

Alex-ID: agm005771677 · Space group: Cc (#9)

Basic Information

Formula
GaBH4
Alex-ID
agm005771677
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
129.17
ų
Cell a
6.6786
Å
Cell b
4.3454
Å
Cell c
8.7623
Å
α angle
67.34
°
β angle
90.15
°
γ angle
140.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBH4
Ga
2.00 · 16.7%
B
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-45.5338
eV
Raw total energy
-45.5338
eV

Electronic Structure

Indirect band gap
2.4319
eV
Direct band gap
3.2057
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2492_spg9

Decomposition

Ga(BH)6 BH9 Ga

Computed at

2023-07-10 18:34:04.683685

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: agm005771677).

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 agm005771677
data_agm005771677
_cell_length_a     6.67861
_cell_length_b     4.34542
_cell_length_c     8.76233
_cell_angle_alpha  67.34211
_cell_angle_beta   90.15324
_cell_angle_gamma  140.48490
_cell_volume       129.17476
_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 0.47340 0.14038 0.25910 1.00000
  Ga2 Ga 0.66675 0.13999 0.75918 1.00000
  B1 B 0.40600 0.49780 0.08274 1.00000
  B2 B 0.09363 0.50154 0.58273 1.00000
  H1 H 0.16779 0.33672 0.16952 1.00000
  H2 H 0.70307 0.13378 0.27069 1.00000
  H3 H 0.43079 0.13381 0.77087 1.00000
  H4 H 0.17303 0.34502 0.66946 1.00000
  H5 H 0.34992 0.06088 0.48714 1.00000
  H6 H 0.33333 0.32630 0.97976 1.00000
  H7 H 0.99302 0.32641 0.48069 1.00000
  H8 H 0.70927 0.05737 0.98811 1.00000
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