As4S3
Alexandria ALEXAlex-ID: agm005245844 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4_78_spg62
AsS As
2023-05-12 06:56:49.380984
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245844).
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 agm005245844
data_agm005245844
_cell_length_a 7.15568
_cell_length_b 10.90687
_cell_length_c 12.12778
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 946.52568
_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 0.83983 0.75000 0.32003 1.00000
As2 As 0.66017 0.75000 0.82003 1.00000
As3 As 0.16017 0.25000 0.67997 1.00000
As4 As 0.33983 0.25000 0.17997 1.00000
As5 As 0.09361 0.75000 0.57574 1.00000
As6 As 0.40639 0.75000 0.07574 1.00000
As7 As 0.90639 0.25000 0.42426 1.00000
As8 As 0.59361 0.25000 0.92426 1.00000
As9 As 0.27045 0.63412 0.42953 1.00000
As10 As 0.22955 0.86588 0.92953 1.00000
As11 As 0.72955 0.13412 0.57047 1.00000
As12 As 0.77045 0.36588 0.07047 1.00000
As13 As 0.72955 0.36588 0.57047 1.00000
As14 As 0.77045 0.13412 0.07047 1.00000
As15 As 0.27045 0.86588 0.42953 1.00000
As16 As 0.22955 0.63412 0.92953 1.00000
S1 S 0.04608 0.59320 0.30705 1.00000
S2 S 0.45392 0.90680 0.80705 1.00000
S3 S 0.95392 0.09320 0.69295 1.00000
S4 S 0.54608 0.40680 0.19295 1.00000
S5 S 0.95392 0.40680 0.69295 1.00000
S6 S 0.54608 0.09320 0.19295 1.00000
S7 S 0.04608 0.90680 0.30705 1.00000
S8 S 0.45392 0.59320 0.80705 1.00000
S9 S 0.80486 0.75000 0.50589 1.00000
S10 S 0.69514 0.75000 0.00589 1.00000
S11 S 0.19514 0.25000 0.49411 1.00000
S12 S 0.30486 0.25000 0.99411 1.00000
