KLiH3Au
Alexandria ALEXAlex-ID: agm007647536 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_566_spg12
KH2Au LiH
2024-10-22 08:11:25.694055
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007647536).
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 agm007647536
data_agm007647536
_cell_length_a 3.85887
_cell_length_b 5.51862
_cell_length_c 8.84457
_cell_angle_alpha 86.01750
_cell_angle_beta 78.72861
_cell_angle_gamma 79.82467
_cell_volume 181.69384
_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 0.64603 0.76579 0.35461 1.00000
K2 K 0.35397 0.23421 0.64539 1.00000
Li1 Li 0.69262 0.25005 0.00109 1.00000
Li2 Li 0.30738 0.74995 0.99891 1.00000
H1 H 0.19832 0.13583 0.04405 1.00000
H2 H 0.80168 0.86417 0.95595 1.00000
H3 H 0.95792 0.25406 0.41455 1.00000
H4 H 0.04208 0.74594 0.58545 1.00000
H5 H 0.34567 0.52573 0.17023 1.00000
H6 H 0.65433 0.47427 0.82977 1.00000
Au1 Au 0.88790 0.75540 0.77581 1.00000
Au2 Au 0.11210 0.24460 0.22419 1.00000
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