K2SnSe3
Alexandria ALEXAlex-ID: agm005694643 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_111_spg15
K2SnSe3
2023-08-19 00:45:16.091078
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694643).
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 agm005694643
data_agm005694643
_cell_length_a 7.41628
_cell_length_b 8.19615
_cell_length_c 16.27246
_cell_angle_alpha 88.86438
_cell_angle_beta 87.48929
_cell_angle_gamma 63.10064
_cell_volume 881.25305
_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 0.55748 0.42028 0.34580 1.00000
K2 K 0.02224 0.42028 0.15420 1.00000
K3 K 0.44252 0.57972 0.65420 1.00000
K4 K 0.97776 0.57972 0.84580 1.00000
K5 K 0.35044 0.79671 0.06729 1.00000
K6 K 0.85285 0.79671 0.43271 1.00000
K7 K 0.64956 0.20329 0.93271 1.00000
K8 K 0.14715 0.20329 0.56729 1.00000
Sn1 Sn 0.72548 0.01244 0.15708 1.00000
Sn2 Sn 0.26208 0.01244 0.34292 1.00000
Sn3 Sn 0.27452 0.98756 0.84292 1.00000
Sn4 Sn 0.73792 0.98756 0.65708 1.00000
Se1 Se 0.58922 0.82157 0.25000 1.00000
Se2 Se 0.41078 0.17843 0.75000 1.00000
Se3 Se 0.49675 0.34182 0.12867 1.00000
Se4 Se 0.16142 0.34182 0.37133 1.00000
Se5 Se 0.50325 0.65818 0.87133 1.00000
Se6 Se 0.83858 0.65818 0.62867 1.00000
Se7 Se 0.68334 0.20451 0.54017 1.00000
Se8 Se 0.11214 0.20451 0.95983 1.00000
Se9 Se 0.31666 0.79549 0.45983 1.00000
Se10 Se 0.88786 0.79549 0.04017 1.00000
Se11 Se 0.94951 0.10098 0.25000 1.00000
Se12 Se 0.05049 0.89902 0.75000 1.00000
