Sc2TeS6
Alexandria ALEXAlex-ID: agm005757047 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1810_spg12
TeS2 Te3S13 Sc2S3
2023-07-09 17:27:19.384889
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757047).
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 agm005757047
data_agm005757047
_cell_length_a 3.66327
_cell_length_b 8.79634
_cell_length_c 7.47679
_cell_angle_alpha 107.08398
_cell_angle_beta 104.18043
_cell_angle_gamma 90.00000
_cell_volume 222.60541
_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 0.83745 0.64189 0.67489 1.00000
Sc2 Sc 0.16255 0.35811 0.32511 1.00000
Te1 Te 0.50000 0.00000 0.00000 1.00000
S1 S 0.32435 0.84920 0.64871 1.00000
S2 S 0.97355 0.19165 0.94709 1.00000
S3 S 0.65535 0.55419 0.31070 1.00000
S4 S 0.02645 0.80835 0.05291 1.00000
S5 S 0.67565 0.15080 0.35129 1.00000
S6 S 0.34465 0.44581 0.68930 1.00000
Get direct link