LiCaAsH4
Alexandria ALEXAlex-ID: agm097101740 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_1860_spg1
CaH10 LiH LiCaAs AsH9
2025-05-29 17:19:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097101740).
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 agm097101740
data_agm097101740
_cell_length_a 6.31771
_cell_length_b 6.96016
_cell_length_c 8.71627
_cell_angle_alpha 90.46324
_cell_angle_beta 107.25163
_cell_angle_gamma 83.31134
_cell_volume 363.39870
_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 0.24903 0.59831 0.77573 1.00000
Li2 Li 0.45651 0.18198 0.49435 1.00000
Li3 Li 0.52660 0.37640 0.07489 1.00000
Li4 Li 0.56308 0.82926 0.01504 1.00000
Ca1 Ca 0.79899 0.49326 0.42714 1.00000
Ca2 Ca 0.94687 0.00069 0.31954 1.00000
Ca3 Ca 0.96746 0.52387 0.07169 1.00000
Ca4 Ca 0.17047 0.14702 0.76569 1.00000
As1 As 0.30962 0.07029 0.14628 1.00000
As2 As 0.67476 0.28625 0.79636 1.00000
As3 As 0.82952 0.86252 0.62311 1.00000
As4 As 0.28690 0.58947 0.40968 1.00000
H1 H 0.10477 0.43418 0.62944 1.00000
H2 H 0.75167 0.19110 0.46711 1.00000
H3 H 0.65181 0.60648 0.15407 1.00000
H4 H 0.46858 0.88654 0.22532 1.00000
H5 H 0.35387 0.83150 0.82442 1.00000
H6 H 0.86677 0.84397 0.08000 1.00000
H7 H 0.84550 0.30478 0.21425 1.00000
H8 H 0.21524 0.08468 0.52384 1.00000
H9 H 0.18737 0.39442 0.35773 1.00000
H10 H 0.48914 0.19322 0.25142 1.00000
H11 H 0.60467 0.48069 0.87605 1.00000
H12 H 0.58300 0.91334 0.61768 1.00000
H13 H 0.23061 0.44062 0.94716 1.00000
H14 H 0.33304 0.59876 0.24139 1.00000
H15 H 0.84295 0.67052 0.72056 1.00000
H16 H 0.69118 0.16590 0.95005 1.00000
