Ga3BH12
Alexandria ALEXAlex-ID: agm079290784 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_883_spg1
BH9 Ga GaH6
2025-05-27 22:33:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079290784).
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
@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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# 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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