CrSnS2
Alexandria ALEXAlex-ID: agm003137366 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_450_spg15
SnS Cr2S3 Sn
2015-10-20 21:27:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003137366).
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 agm003137366
data_agm003137366
_cell_length_a 16.26313
_cell_length_b 7.33496
_cell_length_c 7.33496
_cell_angle_alpha 89.75158
_cell_angle_beta 112.54203
_cell_angle_gamma 67.45797
_cell_volume 734.55570
_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
Cr1 Cr 0.17020 0.16651 0.30775 1.00000
Cr2 Cr 0.32980 0.80775 0.66651 1.00000
Cr3 Cr 0.82980 0.83349 0.69225 1.00000
Cr4 Cr 0.67020 0.19225 0.33349 1.00000
Cr5 Cr 0.33667 0.23595 0.67281 1.00000
Cr6 Cr 0.16333 0.17281 0.73595 1.00000
Cr7 Cr 0.66333 0.76405 0.32719 1.00000
Cr8 Cr 0.83667 0.82719 0.26405 1.00000
S1 S 0.95405 0.82339 0.58728 1.00000
S2 S 0.54595 0.08728 0.32339 1.00000
S3 S 0.04595 0.17661 0.41272 1.00000
S4 S 0.45405 0.91272 0.67661 1.00000
S5 S 0.77473 0.17088 0.17668 1.00000
S6 S 0.72527 0.67668 0.67088 1.00000
S7 S 0.22527 0.82912 0.82332 1.00000
S8 S 0.27473 0.32332 0.32912 1.00000
S9 S 0.57811 0.55123 0.22719 1.00000
S10 S 0.92189 0.72719 0.05123 1.00000
S11 S 0.42189 0.44877 0.77281 1.00000
S12 S 0.07811 0.27281 0.94877 1.00000
S13 S 0.75000 0.17935 0.67935 1.00000
S14 S 0.25000 0.82065 0.32065 1.00000
S15 S 0.75000 0.64110 0.14110 1.00000
S16 S 0.25000 0.35890 0.85890 1.00000
Sn1 Sn 0.39515 0.48941 0.10438 1.00000
Sn2 Sn 0.10485 0.60438 0.98941 1.00000
Sn3 Sn 0.60485 0.51059 0.89562 1.00000
Sn4 Sn 0.89515 0.39562 0.01059 1.00000
Sn5 Sn 0.37870 0.96909 0.27097 1.00000
Sn6 Sn 0.12130 0.77097 0.46909 1.00000
Sn7 Sn 0.62130 0.03091 0.72903 1.00000
Sn8 Sn 0.87870 0.22903 0.53091 1.00000
