Li3Ni2As3
Alexandria ALEXAlex-ID: agm005575950 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_199_spg62
LiNiAs NiAs2 Li2As
2023-06-06 00:13:47.326673
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005575950).
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 agm005575950
data_agm005575950
_cell_length_a 4.96489
_cell_length_b 7.35444
_cell_length_c 13.55667
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 495.00758
_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 0.07087 0.42945 0.36780 1.00000
Li2 Li 0.57087 0.07055 0.63220 1.00000
Li3 Li 0.92913 0.57055 0.86780 1.00000
Li4 Li 0.42913 0.92945 0.13220 1.00000
Li5 Li 0.92913 0.57055 0.63220 1.00000
Li6 Li 0.42913 0.92945 0.36780 1.00000
Li7 Li 0.07087 0.42945 0.13220 1.00000
Li8 Li 0.57087 0.07055 0.86780 1.00000
Li9 Li 0.58648 0.28286 0.25000 1.00000
Li10 Li 0.08648 0.21714 0.75000 1.00000
Li11 Li 0.41352 0.71714 0.75000 1.00000
Li12 Li 0.91352 0.78286 0.25000 1.00000
Ni1 Ni 0.94399 0.07480 0.41279 1.00000
Ni2 Ni 0.44399 0.42520 0.58721 1.00000
Ni3 Ni 0.05601 0.92520 0.91279 1.00000
Ni4 Ni 0.55601 0.57480 0.08721 1.00000
Ni5 Ni 0.05601 0.92520 0.58721 1.00000
Ni6 Ni 0.55601 0.57480 0.41279 1.00000
Ni7 Ni 0.94399 0.07480 0.08721 1.00000
Ni8 Ni 0.44399 0.42520 0.91279 1.00000
As1 As 0.08105 0.12656 0.25000 1.00000
As2 As 0.58105 0.37344 0.75000 1.00000
As3 As 0.91895 0.87344 0.75000 1.00000
As4 As 0.41895 0.62656 0.25000 1.00000
As5 As 0.56327 0.26265 0.44483 1.00000
As6 As 0.06327 0.23735 0.55517 1.00000
As7 As 0.43673 0.73735 0.94483 1.00000
As8 As 0.93673 0.76265 0.05517 1.00000
As9 As 0.43673 0.73735 0.55517 1.00000
As10 As 0.93673 0.76265 0.44483 1.00000
As11 As 0.56327 0.26265 0.05517 1.00000
As12 As 0.06327 0.23735 0.94483 1.00000
