LiNi2H3
Alexandria ALEXAlex-ID: agm005757332 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_768_spg14
LiNiH3 Ni
2023-07-09 23:46:29.828552
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757332).
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 agm005757332
data_agm005757332
_cell_length_a 3.66893
_cell_length_b 5.35091
_cell_length_c 8.06643
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99998
_cell_volume 158.36085
_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 0.25000 0.87698 0.07818 1.00000
Li2 Li 0.25000 0.37698 0.42182 1.00000
Li3 Li 0.75000 0.62302 0.57818 1.00000
Li4 Li 0.75000 0.12302 0.92182 1.00000
Ni1 Ni 0.24998 0.85640 0.73929 1.00000
Ni2 Ni 0.24998 0.35640 0.76071 1.00000
Ni3 Ni 0.25001 0.87525 0.40852 1.00000
Ni4 Ni 0.25001 0.37525 0.09148 1.00000
Ni5 Ni 0.74999 0.62475 0.90852 1.00000
Ni6 Ni 0.74999 0.12475 0.59148 1.00000
Ni7 Ni 0.75002 0.64360 0.23929 1.00000
Ni8 Ni 0.75002 0.14360 0.26071 1.00000
H1 H 0.25000 0.67973 0.56713 1.00000
H2 H 0.25000 0.17973 0.93287 1.00000
H3 H 0.24996 0.61725 0.88792 1.00000
H4 H 0.24996 0.11725 0.61208 1.00000
H5 H 0.25003 0.63317 0.25424 1.00000
H6 H 0.25003 0.13317 0.24576 1.00000
H7 H 0.74997 0.86683 0.75424 1.00000
H8 H 0.74997 0.36683 0.74576 1.00000
H9 H 0.75004 0.88275 0.38792 1.00000
H10 H 0.75004 0.38275 0.11208 1.00000
H11 H 0.75000 0.82027 0.06713 1.00000
H12 H 0.75000 0.32027 0.43287 1.00000
