KLiH2
Alexandria ALEXAlex-ID: agm079264528 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_480_spg148
LiH KH
2025-05-27 15:06:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079264528).
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 agm079264528
data_agm079264528
_cell_length_a 7.47356
_cell_length_b 7.47421
_cell_length_c 7.47140
_cell_angle_alpha 77.52676
_cell_angle_beta 102.45112
_cell_angle_gamma 77.53858
_cell_volume 382.54925
_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
K1 K 0.28212 0.00012 0.71783 1.00000
K2 K 0.71788 0.99988 0.28217 1.00000
K3 K 0.99988 0.28217 0.28207 1.00000
K4 K 0.00012 0.71783 0.71793 1.00000
K5 K 0.71777 0.71781 0.99997 1.00000
K6 K 0.28223 0.28219 0.00003 1.00000
Li1 Li 0.39332 0.60666 0.11989 1.00000
Li2 Li 0.60668 0.39334 0.88011 1.00000
Li3 Li 0.39332 0.88002 0.39337 1.00000
Li4 Li 0.60668 0.11998 0.60663 1.00000
Li5 Li 0.11983 0.60667 0.39325 1.00000
Li6 Li 0.88017 0.39333 0.60675 1.00000
H1 H 0.57796 0.14754 0.85253 1.00000
H2 H 0.42204 0.85246 0.14747 1.00000
H3 H 0.61823 0.38156 0.14129 1.00000
H4 H 0.38177 0.61844 0.85871 1.00000
H5 H 0.85267 0.14743 0.57815 1.00000
H6 H 0.14733 0.85257 0.42185 1.00000
H7 H 0.61848 0.85889 0.61842 1.00000
H8 H 0.38152 0.14111 0.38158 1.00000
H9 H 0.85274 0.42179 0.85281 1.00000
H10 H 0.14726 0.57821 0.14719 1.00000
H11 H 0.14123 0.38167 0.61832 1.00000
H12 H 0.85877 0.61833 0.38168 1.00000
