LiLaH3
Alexandria ALEXAlex-ID: agm003723219 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_15_spg11
LaH2 LiH
2022-04-15 23:06:32.931071
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003723219).
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 agm003723219
data_agm003723219
_cell_length_a 4.10850
_cell_length_b 4.87159
_cell_length_c 6.42564
_cell_angle_alpha 90.00000
_cell_angle_beta 108.68697
_cell_angle_gamma 90.00000
_cell_volume 121.82875
_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
Li1 Li 0.58015 0.75000 0.66056 1.00000
Li2 Li 0.41985 0.25000 0.33944 1.00000
La1 La 0.85506 0.75000 0.21016 1.00000
La2 La 0.14494 0.25000 0.78984 1.00000
H1 H 0.31557 0.98942 0.13134 1.00000
H2 H 0.68443 0.01058 0.86866 1.00000
H3 H 0.31557 0.51058 0.13134 1.00000
H4 H 0.68443 0.48942 0.86866 1.00000
H5 H 0.06570 0.75000 0.63146 1.00000
H6 H 0.93430 0.25000 0.36854 1.00000
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