K2SnAsS5
Alexandria ALEXAlex-ID: agm005155334 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
KSnAsS5 K2Sn2S5 K3AsS4 K2Sn(AsS3)2
2023-01-19 13:53:10.719242
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155334).
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 agm005155334
data_agm005155334
_cell_length_a 4.10071
_cell_length_b 9.54820
_cell_length_c 13.32219
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.40010
_cell_volume 509.45377
_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 0.87736 0.75471 0.83060 1.00000
K2 K 0.12599 0.25198 0.67984 1.00000
K3 K 0.12264 0.24529 0.33060 1.00000
K4 K 0.87401 0.74802 0.17984 1.00000
Sn1 Sn 0.78724 0.57448 0.53576 1.00000
Sn2 Sn 0.21276 0.42552 0.03576 1.00000
As1 As 0.57223 0.14446 0.92714 1.00000
As2 As 0.42777 0.85554 0.42714 1.00000
S1 S 0.33824 0.67648 0.00499 1.00000
S2 S 0.68913 0.37827 0.88785 1.00000
S3 S 0.51050 0.02100 0.79124 1.00000
S4 S 0.30583 0.61166 0.65304 1.00000
S5 S 0.94016 0.88032 0.51350 1.00000
S6 S 0.66176 0.32352 0.50499 1.00000
S7 S 0.31087 0.62173 0.38785 1.00000
S8 S 0.48950 0.97900 0.29124 1.00000
S9 S 0.69417 0.38834 0.15304 1.00000
S10 S 0.05984 0.11968 0.01350 1.00000
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