K5Cd4Sn5H4Se17N
Alexandria ALEXAlex-ID: agm006267337 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D5E5F17_0_spg119
K2Cd(SnSe3)2 H4SeN K2CdSnSe4 SnSe CdSe
2025-02-07 23:30:23.303809
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006267337).
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 agm006267337
data_agm006267337
_cell_length_a 11.88361
_cell_length_b 11.88361
_cell_length_c 10.41239
_cell_angle_alpha 63.92212
_cell_angle_beta 116.07788
_cell_angle_gamma 101.06194
_cell_volume 1186.28747
_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 0.46456 0.99539 0.71621 1.00000
K2 K 0.53770 0.00359 0.24891 1.00000
K3 K 0.99641 0.46230 0.24891 1.00000
K4 K 0.00461 0.53544 0.71621 1.00000
K5 K 0.00146 0.99854 0.98135 1.00000
Cd1 Cd 0.85925 0.85701 0.33474 1.00000
Cd2 Cd 0.14299 0.14075 0.33474 1.00000
Cd3 Cd 0.14336 0.85664 0.77336 1.00000
Cd4 Cd 0.85972 0.14028 0.48978 1.00000
Sn1 Sn 0.50154 0.49846 0.74752 1.00000
Sn2 Sn 0.77133 0.76876 0.71145 1.00000
Sn3 Sn 0.23124 0.22867 0.71145 1.00000
Sn4 Sn 0.22668 0.77332 0.48529 1.00000
Sn5 Sn 0.77569 0.22431 0.03306 1.00000
H1 H 0.55496 0.55791 0.28830 1.00000
H2 H 0.44209 0.44504 0.28830 1.00000
H3 H 0.44396 0.55604 0.35009 1.00000
H4 H 0.55488 0.44512 0.45955 1.00000
Se1 Se 0.64419 0.64022 0.88428 1.00000
Se2 Se 0.35978 0.35581 0.88428 1.00000
Se3 Se 0.36299 0.63701 0.46164 1.00000
Se4 Se 0.63886 0.36114 0.73606 1.00000
Se5 Se 0.71260 0.71139 0.47978 1.00000
Se6 Se 0.28861 0.28740 0.47978 1.00000
Se7 Se 0.29029 0.70971 0.77519 1.00000
Se8 Se 0.71279 0.28721 0.19652 1.00000
Se9 Se 0.00132 0.99868 0.48252 1.00000
Se10 Se 0.71379 0.99248 0.63446 1.00000
Se11 Se 0.28941 0.00467 0.91565 1.00000
Se12 Se 0.00657 0.71190 0.33584 1.00000
Se13 Se 0.99533 0.71059 0.91565 1.00000
Se14 Se 0.99564 0.28582 0.04255 1.00000
Se15 Se 0.00752 0.28621 0.63446 1.00000
Se16 Se 0.71418 0.00436 0.04255 1.00000
Se17 Se 0.28810 0.99343 0.33584 1.00000
N1 N 0.49898 0.50102 0.34372 1.00000
