LiCa3(NiH3)2
Alexandria ALEXAlex-ID: agm006708564 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_27_spg164
Ca5Ni19 LiH CaNiH3 CaH2
2024-02-24 15:05:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006708564).
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 agm006708564
data_agm006708564
_cell_length_a 5.12733
_cell_length_b 5.12733
_cell_length_c 6.18414
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 140.79661
_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 0.00000 0.00000 0.50000 1.00000
Ca1 Ca 0.33333 0.66667 0.68251 1.00000
Ca2 Ca 0.66667 0.33333 0.31749 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.66667 0.33333 0.78780 1.00000
Ni2 Ni 0.33333 0.66667 0.21220 1.00000
H1 H 0.67043 0.83522 0.30313 1.00000
H2 H 0.16478 0.32957 0.30313 1.00000
H3 H 0.16478 0.83522 0.30313 1.00000
H4 H 0.83522 0.67043 0.69687 1.00000
H5 H 0.32957 0.16478 0.69687 1.00000
H6 H 0.83522 0.16478 0.69687 1.00000
Get direct link