Ba6LiH12
Alexandria ALEXAlex-ID: agm003690331 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_37_spg148
BaLiH3 Ba BaH2
2022-04-12 22:17:08.187019
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003690331).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003690331
data_agm003690331
_cell_length_a 7.49058
_cell_length_b 7.49058
_cell_length_c 7.49058
_cell_angle_alpha 98.64838
_cell_angle_beta 98.64838
_cell_angle_gamma 98.64838
_cell_volume 404.29911
_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 0.71754 0.86130 0.39516 1.00000
Ba2 Ba 0.60484 0.28246 0.13870 1.00000
Ba3 Ba 0.13870 0.60484 0.28246 1.00000
Ba4 Ba 0.28246 0.13870 0.60484 1.00000
Ba5 Ba 0.39516 0.71754 0.86130 1.00000
Ba6 Ba 0.86130 0.39516 0.71754 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
H1 H 0.82219 0.54295 0.40905 1.00000
H2 H 0.40905 0.82219 0.54295 1.00000
H3 H 0.54295 0.40905 0.82219 1.00000
H4 H 0.17781 0.45705 0.59095 1.00000
H5 H 0.59095 0.17781 0.45705 1.00000
H6 H 0.45705 0.59095 0.17781 1.00000
H7 H 0.05631 0.94009 0.30162 1.00000
H8 H 0.05991 0.69838 0.94369 1.00000
H9 H 0.69838 0.94369 0.05991 1.00000
H10 H 0.94369 0.05991 0.69838 1.00000
H11 H 0.94009 0.30162 0.05631 1.00000
H12 H 0.30162 0.05631 0.94009 1.00000
Get direct link