AgAsS2I
Alexandria ALEXAlex-ID: agm005010458 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1939_spg11
AgAsS2 As2S3 As(S8I)3 AgI
2022-08-04 20:53:12.945357
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010458).
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 agm005010458
data_agm005010458
_cell_length_a 5.06983
_cell_length_b 6.93526
_cell_length_c 7.73004
_cell_angle_alpha 98.99935
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 268.44721
_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
Ag1 Ag 0.25000 0.66507 0.91644 1.00000
Ag2 Ag 0.75000 0.33493 0.08356 1.00000
As1 As 0.25000 0.61993 0.38674 1.00000
As2 As 0.75000 0.38007 0.61326 1.00000
S1 S 0.75000 0.62158 0.44283 1.00000
S2 S 0.25000 0.37842 0.55717 1.00000
S3 S 0.75000 0.59358 0.89217 1.00000
S4 S 0.25000 0.40642 0.10783 1.00000
I1 I 0.25000 0.97634 0.74120 1.00000
I2 I 0.75000 0.02366 0.25880 1.00000
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