Sc6CuSe3S2
Alexandria ALEXAlex-ID: agm004635492 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
ScSe Sc2SeS ScCu
2022-06-29 21:59:57.005958
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635492).
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 agm004635492
data_agm004635492
_cell_length_a 6.56682
_cell_length_b 6.56682
_cell_length_c 6.60682
_cell_angle_alpha 99.55852
_cell_angle_beta 99.55852
_cell_angle_gamma 120.02238
_cell_volume 232.66978
_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 0.92353 0.59082 0.76779 1.00000
Sc2 Sc 0.74534 0.74534 0.23192 1.00000
Sc3 Sc 0.07647 0.40918 0.23221 1.00000
Sc4 Sc 0.59082 0.92353 0.76779 1.00000
Sc5 Sc 0.25466 0.25466 0.76808 1.00000
Sc6 Sc 0.40918 0.07647 0.23221 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.16809 0.83191 0.50000 1.00000
Se2 Se 0.83191 0.16809 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
S1 S 0.33418 0.66582 0.00000 1.00000
S2 S 0.66582 0.33418 0.00000 1.00000
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