KLiAs2
Alexandria ALEXAlex-ID: agm005753729 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_549_spg62
K2As3 K3As7 Li3As
2023-07-12 05:57:58.375936
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753729).
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 agm005753729
data_agm005753729
_cell_length_a 4.69413
_cell_length_b 11.48414
_cell_length_c 14.61147
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 787.67634
_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
K1 K 0.75000 0.50529 0.70463 1.00000
K2 K 0.25000 0.00529 0.79537 1.00000
K3 K 0.25000 0.49471 0.29537 1.00000
K4 K 0.75000 0.99471 0.20463 1.00000
K5 K 0.75000 0.27148 0.94359 1.00000
K6 K 0.25000 0.77148 0.55641 1.00000
K7 K 0.25000 0.72852 0.05641 1.00000
K8 K 0.75000 0.22852 0.44359 1.00000
Li1 Li 0.75000 0.56288 0.94131 1.00000
Li2 Li 0.25000 0.06288 0.55869 1.00000
Li3 Li 0.25000 0.43712 0.05869 1.00000
Li4 Li 0.75000 0.93712 0.44131 1.00000
Li5 Li 0.75000 0.28798 0.18918 1.00000
Li6 Li 0.25000 0.78798 0.31082 1.00000
Li7 Li 0.25000 0.71202 0.81082 1.00000
Li8 Li 0.75000 0.21202 0.68918 1.00000
As1 As 0.75000 0.99417 0.95794 1.00000
As2 As 0.25000 0.49417 0.54206 1.00000
As3 As 0.25000 0.00583 0.04206 1.00000
As4 As 0.75000 0.50583 0.45794 1.00000
As5 As 0.75000 0.79933 0.88962 1.00000
As6 As 0.25000 0.29933 0.61038 1.00000
As7 As 0.25000 0.20067 0.11038 1.00000
As8 As 0.75000 0.70067 0.38962 1.00000
As9 As 0.75000 0.80055 0.71679 1.00000
As10 As 0.25000 0.30055 0.78321 1.00000
As11 As 0.25000 0.19945 0.28321 1.00000
As12 As 0.75000 0.69945 0.21679 1.00000
As13 As 0.75000 0.98421 0.62726 1.00000
As14 As 0.25000 0.48421 0.87274 1.00000
As15 As 0.25000 0.01579 0.37274 1.00000
As16 As 0.75000 0.51579 0.12726 1.00000
