LiNiH3Au
Alexandria ALEXAlex-ID: agm007008971 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_307_spg11
LiAu5 NiH4 Ni3H4 LiNiH3
2024-01-27 13:02:19.806357
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007008971).
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 agm007008971
data_agm007008971
_cell_length_a 2.82190
_cell_length_b 6.94383
_cell_length_c 5.84309
_cell_angle_alpha 77.17594
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 111.63817
_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 0.75000 0.04619 0.20342 1.00000
Li2 Li 0.25000 0.95381 0.79658 1.00000
Ni1 Ni 0.25000 0.36412 0.94352 1.00000
Ni2 Ni 0.75000 0.63588 0.05648 1.00000
H1 H 0.25000 0.61175 0.90815 1.00000
H2 H 0.75000 0.86578 0.99272 1.00000
H3 H 0.75000 0.83515 0.51539 1.00000
H4 H 0.75000 0.38825 0.09185 1.00000
H5 H 0.25000 0.16485 0.48461 1.00000
H6 H 0.25000 0.13422 0.00728 1.00000
Au1 Au 0.25000 0.68961 0.45885 1.00000
Au2 Au 0.75000 0.31039 0.54115 1.00000
Get direct link