Ga(BH4)3

Alexandria ALEX

Alex-ID: agm082022158 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ga(BH4)3

Alex-ID

agm082022158

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

323.84

Å³

Cell a

6.0116

Cell b

6.2577

Cell c

8.8610

α angle

86.62

β angle

77.37

γ angle

85.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga(BH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0788

eV/atom

Formation energy

-0.0433

eV/atom

Corrected total energy

-125.2625

Raw total energy

-125.2625

Electronic Structure

Indirect band gap

3.7846

Direct band gap

4.0515

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_1177_spg1

Decomposition

Ga(BH)6 BH9 Ga

Computed at

2025-06-13 11:33:24

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: agm082022158).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm082022158
data_agm082022158
_cell_length_a     6.01157
_cell_length_b     6.25768
_cell_length_c     8.86095
_cell_angle_alpha  86.62233
_cell_angle_beta   77.37426
_cell_angle_gamma  85.16652
_cell_volume       323.83707
_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 0.06070 0.01073 0.03830 1.00000
  Ga2 Ga 0.57551 0.52778 0.54060 1.00000
  B1 B 0.47743 0.98515 0.47176 1.00000
  B2 B 0.96637 0.54421 0.42468 1.00000
  B3 B 0.63236 0.48242 0.10016 1.00000
  B4 B 0.45378 0.01219 0.94035 1.00000
  B5 B 0.95583 0.48272 0.96430 1.00000
  B6 B 0.14692 0.99767 0.59908 1.00000
  H1 H 0.40399 0.03265 0.08250 1.00000
  H2 H 0.65746 0.02989 0.89055 1.00000
  H3 H 0.39923 0.83526 0.91221 1.00000
  H4 H 0.34243 0.15405 0.87810 1.00000
  H5 H 0.05500 0.88868 0.50124 1.00000
  H6 H 0.17245 0.82826 0.66465 1.00000
  H7 H 0.99485 0.01795 0.50618 1.00000
  H8 H 0.02588 0.12904 0.67829 1.00000
  H9 H 0.02650 0.63817 0.88547 1.00000
  H10 H 0.05547 0.43491 0.06775 1.00000
  H11 H 0.76655 0.61000 0.01361 1.00000
  H12 H 0.92917 0.34026 0.88482 1.00000
  H13 H 0.29364 0.12033 0.51946 1.00000
  H14 H 0.56975 0.92761 0.57754 1.00000
  H15 H 0.56153 0.13747 0.39609 1.00000
  H16 H 0.44547 0.84862 0.38923 1.00000
  H17 H 0.46657 0.50333 0.01721 1.00000
  H18 H 0.66778 0.31144 0.16093 1.00000
  H19 H 0.52982 0.37596 0.00718 1.00000
  H20 H 0.51512 0.60882 0.18575 1.00000
  H21 H 0.94534 0.35509 0.40439 1.00000
  H22 H 0.15900 0.59605 0.36868 1.00000
  H23 H 0.91840 0.57357 0.56606 1.00000
  H24 H 0.82969 0.65971 0.36286 1.00000

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