BaLiGaH4
Alexandria ALEXAlex-ID: agm095134142 · Space group: P31c (#159)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_949_spg186
Ba(GaH)2 BaLiH3 Ba(GaH4)2 LiH
2025-05-28 01:22:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095134142).
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 agm095134142
data_agm095134142
_cell_length_a 4.62144
_cell_length_b 4.62144
_cell_length_c 11.05253
_cell_angle_alpha 90.00028
_cell_angle_beta 89.99972
_cell_angle_gamma 59.98605
_cell_volume 204.40243
_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
Ba1 Ba 0.99913 0.00056 0.33350 1.00000
Ba2 Ba 0.99944 0.00087 0.83350 1.00000
Li1 Li 0.33259 0.33394 0.60640 1.00000
Li2 Li 0.66606 0.66741 0.10640 1.00000
Ga1 Ga 0.33272 0.33408 0.08269 1.00000
Ga2 Ga 0.66592 0.66728 0.58269 1.00000
H1 H 0.48174 0.99947 0.99065 1.00000
H2 H 0.51692 0.48152 0.49072 1.00000
H3 H 0.99806 0.51998 0.99067 1.00000
H4 H 0.48002 0.00194 0.49067 1.00000
H5 H 0.51848 0.48308 0.99072 1.00000
H6 H 0.00053 0.51826 0.49065 1.00000
H7 H 0.33277 0.33422 0.77091 1.00000
H8 H 0.66578 0.66723 0.27091 1.00000
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