Sc6CSe3S2
Alexandria ALEXAlex-ID: agm036610452 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_429_spg12
Sc4CSeS2 Sc2SeS Sc6CSe5
2025-03-10 19:49:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036610452).
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 agm036610452
data_agm036610452
_cell_length_a 8.41108
_cell_length_b 8.41108
_cell_length_c 7.56633
_cell_angle_alpha 75.96338
_cell_angle_beta 104.03662
_cell_angle_gamma 154.84772
_cell_volume 220.37490
_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 0.64218 0.35782 0.57866 1.00000
Sc2 Sc 0.33298 0.66702 0.93401 1.00000
Sc3 Sc 0.35782 0.64218 0.42134 1.00000
Sc4 Sc 0.99832 0.00168 0.29560 1.00000
Sc5 Sc 0.00168 0.99832 0.70440 1.00000
Sc6 Sc 0.66702 0.33298 0.06599 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.17112 0.82888 0.33455 1.00000
Se3 Se 0.82888 0.17112 0.66545 1.00000
S1 S 0.16681 0.83319 0.82818 1.00000
S2 S 0.83319 0.16681 0.17182 1.00000
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