LiNbAs2
Alexandria ALEXAlex-ID: agm005279963 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_10367_spg8
NbAs2 Li3As NbAs
2023-05-09 21:39:05.875381
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279963).
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 agm005279963
data_agm005279963
_cell_length_a 4.89857
_cell_length_b 4.89857
_cell_length_c 26.34509
_cell_angle_alpha 88.29752
_cell_angle_beta 88.29752
_cell_angle_gamma 42.10925
_cell_volume 423.68880
_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 0.87785 0.87785 0.41330 1.00000
Li2 Li 0.24237 0.24237 0.32772 1.00000
Li3 Li 0.65953 0.65953 0.24071 1.00000
Li4 Li 0.01419 0.01419 0.16609 1.00000
Li5 Li 0.42020 0.42020 0.08217 1.00000
Li6 Li 0.81728 0.81728 0.00586 1.00000
Nb1 Nb 0.13293 0.13293 0.92848 1.00000
Nb2 Nb 0.43287 0.43287 0.84217 1.00000
Nb3 Nb 0.72979 0.72979 0.75682 1.00000
Nb4 Nb 0.02751 0.02751 0.67150 1.00000
Nb5 Nb 0.32095 0.32095 0.58492 1.00000
Nb6 Nb 0.62061 0.62061 0.49944 1.00000
As1 As 0.10272 0.10272 0.03220 1.00000
As2 As 0.42353 0.42353 0.94092 1.00000
As3 As 0.71747 0.71747 0.85765 1.00000
As4 As 0.01529 0.01529 0.77162 1.00000
As5 As 0.31184 0.31184 0.68587 1.00000
As6 As 0.60466 0.60466 0.60104 1.00000
As7 As 0.90122 0.90122 0.51515 1.00000
As8 As 0.16352 0.16352 0.42710 1.00000
As9 As 0.52170 0.52170 0.33699 1.00000
As10 As 0.94122 0.94122 0.27480 1.00000
As11 As 0.29909 0.29909 0.17614 1.00000
As12 As 0.70406 0.70406 0.11136 1.00000
