KLiH6
Alexandria ALEXAlex-ID: agm097245751 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_2187_spg160
KH7 LiH KH
2025-06-26 21:21:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097245751).
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 agm097245751
data_agm097245751
_cell_length_a 3.36870
_cell_length_b 4.68738
_cell_length_c 5.91816
_cell_angle_alpha 90.19286
_cell_angle_beta 105.53504
_cell_angle_gamma 73.02228
_cell_volume 85.82748
_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 0.97115 0.92148 0.33919 1.00000
Li1 Li 0.42568 0.60583 0.87904 1.00000
H1 H 0.13935 0.09678 0.94258 1.00000
H2 H 0.80039 0.75401 0.74911 1.00000
H3 H 0.18390 0.23077 0.00798 1.00000
H4 H 0.56672 0.52067 0.19268 1.00000
H5 H 0.50275 0.19527 0.65095 1.00000
H6 H 0.41005 0.34186 0.57180 1.00000
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