LiNbAs2
Alexandria ALEXAlex-ID: agm002845486 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7_spg122
NbAs2 Li3As NbAs
2016-03-14 17:32:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002845486).
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
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# CIF generated by HEAS from Alexandria entry agm002845486
data_agm002845486
_cell_length_a 6.11509
_cell_length_b 6.11509
_cell_length_c 7.02866
_cell_angle_alpha 64.21400
_cell_angle_beta 64.21400
_cell_angle_gamma 90.00000
_cell_volume 207.20969
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Nb2 Nb 0.75000 0.25000 0.50000 1.00000
As1 As 0.64873 0.12500 0.25000 1.00000
As2 As 0.10127 0.62500 0.25000 1.00000
As3 As 0.37500 0.35127 0.75000 1.00000
As4 As 0.87500 0.89873 0.75000 1.00000
Li1 Li 0.50000 0.50000 0.00000 1.00000
Li2 Li 0.25000 0.75000 0.50000 1.00000
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