ScCuS2
Alexandria ALEXAlex-ID: agm005646789 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2717_spg2
ScCuS2
2023-07-14 17:55:47.520270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646789).
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 agm005646789
data_agm005646789
_cell_length_a 3.71790
_cell_length_b 6.52247
_cell_length_c 6.76495
_cell_angle_alpha 77.10306
_cell_angle_beta 74.06628
_cell_angle_gamma 90.00094
_cell_volume 153.43789
_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 0.40289 0.19517 0.50318 1.00000
Sc2 Sc 0.87443 0.68967 0.56002 1.00000
Cu1 Cu 0.09359 0.73984 0.12191 1.00000
Cu2 Cu 0.18496 0.14399 0.94140 1.00000
S1 S 0.49961 0.58573 0.30973 1.00000
S2 S 0.27063 0.82095 0.76792 1.00000
S3 S 0.00670 0.06387 0.29535 1.00000
S4 S 0.77820 0.29905 0.75349 1.00000
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