K3Sm2ScS6
Alexandria ALEXAlex-ID: agm004642116 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
KScS2 KSmS2
2022-06-30 02:05:27.361312
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004642116).
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 agm004642116
data_agm004642116
_cell_length_a 7.00716
_cell_length_b 7.00716
_cell_length_c 7.72885
_cell_angle_alpha 98.71040
_cell_angle_beta 98.71040
_cell_angle_gamma 120.01171
_cell_volume 313.16767
_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
K1 K 0.16833 0.83167 0.50000 1.00000
K2 K 0.83167 0.16833 0.50000 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
Sm1 Sm 0.33353 0.66647 0.00000 1.00000
Sm2 Sm 0.66647 0.33353 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
S1 S 0.93311 0.61673 0.79933 1.00000
S2 S 0.75098 0.75098 0.20056 1.00000
S3 S 0.06689 0.38327 0.20067 1.00000
S4 S 0.61673 0.93311 0.79933 1.00000
S5 S 0.24902 0.24902 0.79944 1.00000
S6 S 0.38327 0.06689 0.20067 1.00000
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