Li2As3Au
Alexandria ALEXAlex-ID: agm005697355 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2546_spg70
Li2AsAu As
2023-08-22 08:11:18.791100
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697355).
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 agm005697355
data_agm005697355
_cell_length_a 8.67161
_cell_length_b 10.27374
_cell_length_c 7.15644
_cell_angle_alpha 75.18551
_cell_angle_beta 52.70919
_cell_angle_gamma 65.03730
_cell_volume 459.84513
_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 0.87446 0.50000 0.25108 1.00000
Li2 Li 0.12446 0.00000 0.75108 1.00000
Li3 Li 0.87554 1.00000 0.24892 1.00000
Li4 Li 0.62554 0.50000 0.74892 1.00000
Li5 Li 0.36956 0.00000 0.26089 1.00000
Li6 Li 0.63044 1.00000 0.73911 1.00000
Li7 Li 0.38044 0.50000 0.23911 1.00000
Li8 Li 0.11956 0.50000 0.76089 1.00000
As1 As 0.29901 0.86960 0.03107 1.00000
As2 As 0.19968 0.13040 0.96893 1.00000
As3 As 0.83139 0.86960 0.96893 1.00000
As4 As 0.66993 0.13040 0.03107 1.00000
As5 As 0.45099 0.63040 0.46893 1.00000
As6 As 0.55032 0.36960 0.53107 1.00000
As7 As 0.91861 0.63040 0.53107 1.00000
As8 As 0.46865 0.06270 0.50000 1.00000
As9 As 0.71865 0.56270 0.00000 1.00000
As10 As 0.28135 0.43730 1.00000 1.00000
As11 As 0.03135 0.93730 0.50000 1.00000
As12 As 0.08007 0.36960 0.46893 1.00000
Au1 Au 0.60643 0.78714 0.50000 1.00000
Au2 Au 0.14357 0.71286 1.00000 1.00000
Au3 Au 0.89357 0.21286 0.50000 1.00000
Au4 Au 0.85643 0.28714 0.00000 1.00000
