Sc6Tl3SeS2
Alexandria ALEXAlex-ID: agm004635646 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_221_spg12
ScSe Sc2TlS Sc5Tl3S Tl
2022-06-29 21:57:25.646725
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635646).
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 agm004635646
data_agm004635646
_cell_length_a 6.31105
_cell_length_b 6.31105
_cell_length_c 7.86643
_cell_angle_alpha 97.65659
_cell_angle_beta 97.65659
_cell_angle_gamma 120.02134
_cell_volume 261.46536
_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 0.93343 0.58968 0.79921 1.00000
Sc2 Sc 0.72145 0.72145 0.19856 1.00000
Sc3 Sc 0.06657 0.41032 0.20079 1.00000
Sc4 Sc 0.58968 0.93343 0.79921 1.00000
Sc5 Sc 0.27855 0.27855 0.80144 1.00000
Sc6 Sc 0.41032 0.06657 0.20079 1.00000
Tl1 Tl 0.16185 0.83815 0.50000 1.00000
Tl2 Tl 0.83815 0.16185 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.33278 0.66722 0.00000 1.00000
S2 S 0.66722 0.33278 0.00000 1.00000
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