CuAsS2
Alexandria ALEXAlex-ID: agm002181550 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_480_spg148
Cu6As4S9 As2S3
2018-04-24 01:09:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181550).
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 agm002181550
data_agm002181550
_cell_length_a 8.68059
_cell_length_b 8.68052
_cell_length_c 8.68053
_cell_angle_alpha 107.32719
_cell_angle_beta 107.32690
_cell_angle_gamma 107.32520
_cell_volume 539.81221
_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
As1 As 0.67082 0.58240 0.86250 1.00000
As2 As 0.13749 0.32917 0.41759 1.00000
As3 As 0.32918 0.41760 0.13750 1.00000
As4 As 0.58240 0.86250 0.67082 1.00000
As5 As 0.86251 0.67083 0.58241 1.00000
As6 As 0.41760 0.13750 0.32918 1.00000
S1 S 0.95672 0.66866 0.86421 1.00000
S2 S 0.66865 0.86421 0.95671 1.00000
S3 S 0.86423 0.95672 0.66867 1.00000
S4 S 0.04328 0.33134 0.13579 1.00000
S5 S 0.33135 0.13579 0.04329 1.00000
S6 S 0.13577 0.04328 0.33133 1.00000
S7 S 0.74157 0.57556 0.13310 1.00000
S8 S 0.57556 0.13310 0.74157 1.00000
S9 S 0.86690 0.25843 0.42444 1.00000
S10 S 0.25843 0.42444 0.86690 1.00000
S11 S 0.42444 0.86690 0.25843 1.00000
S12 S 0.13310 0.74157 0.57556 1.00000
Cu1 Cu 0.27899 0.00425 0.56948 1.00000
Cu2 Cu 0.00426 0.56949 0.27899 1.00000
Cu3 Cu 0.56949 0.27899 0.00426 1.00000
Cu4 Cu 0.72101 0.99575 0.43052 1.00000
Cu5 Cu 0.99574 0.43051 0.72101 1.00000
Cu6 Cu 0.43051 0.72101 0.99574 1.00000
