ScInS3
Alexandria ALEXAlex-ID: agm005723944 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5556_spg36
Sc2S3 In2S3
2023-07-05 23:04:08.250923
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005723944).
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 agm005723944
data_agm005723944
_cell_length_a 3.89401
_cell_length_b 6.38113
_cell_length_c 10.32675
_cell_angle_alpha 90.00000
_cell_angle_beta 100.86760
_cell_angle_gamma 90.00000
_cell_volume 251.99926
_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
Sc1 Sc 0.32607 0.50988 0.65214 1.00000
Sc2 Sc 0.67393 0.00988 0.34786 1.00000
In1 In 0.88086 0.94888 0.76172 1.00000
In2 In 0.11914 0.44888 0.23828 1.00000
S1 S 0.88487 0.32922 0.76974 1.00000
S2 S 0.11513 0.82922 0.23026 1.00000
S3 S 0.57076 0.26446 0.14153 1.00000
S4 S 0.42924 0.76446 0.85847 1.00000
S5 S 0.77215 0.74166 0.54429 1.00000
S6 S 0.22785 0.24166 0.45571 1.00000
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