Ga(BH4)3
Alexandria ALEXAlex-ID: agm007308799 · Space group: Pna2_1 (#33)
Basic Information
Formula
Ga(BH4)3
Alex-ID
agm007308799
Elements
3
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
660.25
ų
Cell a
6.3863
Å
Cell b
6.4277
Å
Cell c
16.0844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga(BH4)3
Ga
4.00 · 6.3%
B
12.00 · 18.8%
H
48.00 · 75.0%
Energy & Stability
Energy above hull
0.0091
eV/atom
Formation energy
-0.1130
eV/atom
Corrected total energy
-254.9849
eV
Raw total energy
-254.9849
eV
Electronic Structure
Indirect band gap
5.8835
eV
Direct band gap
5.9365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C12_18_spg33
Decomposition
Ga(BH)6 BH9 Ga
Computed at
2024-08-07 19:13:17.515041
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: agm007308799).
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 agm007308799
data_agm007308799
_cell_length_a 6.38628
_cell_length_b 6.42771
_cell_length_c 16.08435
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 660.24939
_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 0.21087 0.17771 0.37111 1.00000
Ga2 Ga 0.71087 0.82229 0.62889 1.00000
Ga3 Ga 0.21087 0.32229 0.87111 1.00000
Ga4 Ga 0.71087 0.67771 0.12889 1.00000
B1 B 0.49616 0.47579 0.90860 1.00000
B2 B 0.02969 0.47382 0.77539 1.00000
B3 B 0.99616 0.52421 0.09140 1.00000
B4 B 0.49616 0.02421 0.40860 1.00000
B5 B 0.99616 0.97579 0.59140 1.00000
B6 B 0.02969 0.02618 0.27539 1.00000
B7 B 0.59373 0.53561 0.57848 1.00000
B8 B 0.09373 0.46439 0.42152 1.00000
B9 B 0.09373 0.03561 0.92152 1.00000
B10 B 0.59373 0.96439 0.07848 1.00000
B11 B 0.52969 0.97382 0.72461 1.00000
B12 B 0.52969 0.52618 0.22461 1.00000
H1 H 0.98226 0.87059 0.65799 1.00000
H2 H 0.95704 0.95868 0.88065 1.00000
H3 H 0.83200 0.97470 0.54655 1.00000
H4 H 0.52995 0.46433 0.14957 1.00000
H5 H 0.11408 0.60922 0.73644 1.00000
H6 H 0.33200 0.02530 0.45345 1.00000
H7 H 0.13787 0.18883 0.26177 1.00000
H8 H 0.98226 0.62941 0.15799 1.00000
H9 H 0.63787 0.68883 0.23823 1.00000
H10 H 0.66086 0.45949 0.51590 1.00000
H11 H 0.61408 0.39078 0.26356 1.00000
H12 H 0.52027 0.84669 0.38750 1.00000
H13 H 0.12339 0.88285 0.55091 1.00000
H14 H 0.45704 0.04132 0.11935 1.00000
H15 H 0.35230 0.92090 0.73752 1.00000
H16 H 0.02027 0.15331 0.61250 1.00000
H17 H 0.85230 0.42090 0.76248 1.00000
H18 H 0.02027 0.34669 0.11250 1.00000
H19 H 0.66086 0.04051 0.01590 1.00000
H20 H 0.16086 0.95949 0.98410 1.00000
H21 H 0.45704 0.45868 0.61935 1.00000
H22 H 0.61408 0.10922 0.76356 1.00000
H23 H 0.52995 0.03567 0.64957 1.00000
H24 H 0.85230 0.07910 0.26248 1.00000
H25 H 0.63787 0.81117 0.73823 1.00000
H26 H 0.52666 0.78763 0.05440 1.00000
H27 H 0.52666 0.71237 0.55440 1.00000
H28 H 0.35230 0.57910 0.23752 1.00000
H29 H 0.52027 0.65331 0.88750 1.00000
H30 H 0.62339 0.11715 0.44909 1.00000
H31 H 0.33200 0.47470 0.95345 1.00000
H32 H 0.12339 0.61715 0.05091 1.00000
H33 H 0.62339 0.38285 0.94909 1.00000
H34 H 0.02995 0.96433 0.35043 1.00000
H35 H 0.16086 0.54051 0.48410 1.00000
H36 H 0.11408 0.89078 0.23644 1.00000
H37 H 0.02666 0.21237 0.94560 1.00000
H38 H 0.48226 0.12941 0.34201 1.00000
H39 H 0.13787 0.31117 0.76177 1.00000
H40 H 0.48226 0.37059 0.84201 1.00000
H41 H 0.25569 0.04485 0.87499 1.00000
H42 H 0.75569 0.54485 0.62501 1.00000
H43 H 0.02995 0.53567 0.85043 1.00000
H44 H 0.25569 0.45515 0.37499 1.00000
H45 H 0.83200 0.52530 0.04655 1.00000
H46 H 0.95704 0.54132 0.38065 1.00000
H47 H 0.75569 0.95515 0.12501 1.00000
H48 H 0.02666 0.28763 0.44560 1.00000
