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Ga(BH4)3

Alexandria ALEX

Alex-ID: agm005860100 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ga(BH4)3
Alex-ID
agm005860100
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
325.42
ų
Cell a
7.3848
Å
Cell b
7.3848
Å
Cell c
8.1026
Å
α angle
62.89
°
β angle
62.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(BH4)3
Ga
2.00 · 6.3%
B
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-127.4646
eV
Raw total energy
-127.4646
eV

Electronic Structure

Indirect band gap
5.6571
eV
Direct band gap
5.6623
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_59_spg161

Decomposition

Ga(BH)6 BH9 Ga

Computed at

2023-07-09 20:30:15.631991

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: agm005860100).

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 agm005860100
data_agm005860100
_cell_length_a     7.38482
_cell_length_b     7.38482
_cell_length_c     8.10263
_cell_angle_alpha  62.88968
_cell_angle_beta   62.88968
_cell_angle_gamma  60.00000
_cell_volume       325.41552
_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 0.00407 0.00407 0.98778 1.00000
  Ga2 Ga 0.50407 0.50407 0.48778 1.00000
  B1 B 0.71297 0.29730 0.98840 1.00000
  B2 B 0.21297 0.50133 0.48840 1.00000
  B3 B 0.79730 0.21297 0.48840 1.00000
  B4 B 0.29730 0.00133 0.98840 1.00000
  B5 B 0.00133 0.71297 0.98840 1.00000
  B6 B 0.50133 0.79730 0.48840 1.00000
  H1 H 0.13622 0.98517 0.14053 1.00000
  H2 H 0.20943 0.32886 0.51630 1.00000
  H3 H 0.80684 0.06146 0.46094 1.00000
  H4 H 0.87214 0.27034 0.83539 1.00000
  H5 H 0.37214 0.52213 0.33539 1.00000
  H6 H 0.30684 0.17076 0.96094 1.00000
  H7 H 0.70943 0.44542 0.01630 1.00000
  H8 H 0.06146 0.67076 0.46094 1.00000
  H9 H 0.63622 0.23808 0.64053 1.00000
  H10 H 0.94542 0.20943 0.51630 1.00000
  H11 H 0.77034 0.37214 0.33539 1.00000
  H12 H 0.23808 0.48517 0.64053 1.00000
  H13 H 0.17076 0.56146 0.96094 1.00000
  H14 H 0.73808 0.13622 0.14053 1.00000
  H15 H 0.27034 0.02213 0.83539 1.00000
  H16 H 0.44542 0.82886 0.01630 1.00000
  H17 H 0.82886 0.70943 0.01630 1.00000
  H18 H 0.56146 0.30684 0.96094 1.00000
  H19 H 0.48517 0.63622 0.64053 1.00000
  H20 H 0.02213 0.87214 0.83539 1.00000
  H21 H 0.52213 0.77034 0.33539 1.00000
  H22 H 0.98517 0.73808 0.14053 1.00000
  H23 H 0.32886 0.94542 0.51630 1.00000
  H24 H 0.67076 0.80684 0.46094 1.00000
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