Li12H4F
Alexandria ALEXAlex-ID: agm099570643 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_721_spg1
LiH Li LiF
2025-04-15 15:20:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099570643).
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 agm099570643
data_agm099570643
_cell_length_a 2.98166
_cell_length_b 8.00583
_cell_length_c 10.09168
_cell_angle_alpha 99.38911
_cell_angle_beta 97.29258
_cell_angle_gamma 88.95739
_cell_volume 235.74481
_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 0.55386 0.06475 0.11631 1.00000
Li2 Li 0.92830 0.86967 0.89532 1.00000
Li3 Li 0.75924 0.29767 0.62282 1.00000
Li4 Li 0.35695 0.70062 0.39952 1.00000
Li5 Li 0.71948 0.04984 0.38859 1.00000
Li6 Li 0.60624 0.42819 0.16878 1.00000
Li7 Li 0.31002 0.98099 0.62736 1.00000
Li8 Li 0.47294 0.53171 0.89183 1.00000
Li9 Li 0.18092 0.34974 0.37566 1.00000
Li10 Li 0.05251 0.73837 0.15520 1.00000
Li11 Li 0.98939 0.23040 0.91528 1.00000
Li12 Li 0.01768 0.64696 0.65089 1.00000
H1 H 0.01319 0.06269 0.01601 1.00000
H2 H 0.51311 0.35269 0.98703 1.00000
H3 H 0.24202 0.17010 0.51326 1.00000
H4 H 0.13869 0.53856 0.24944 1.00000
F1 F 0.64546 0.23705 0.27671 1.00000
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