Cs3SnPSe7
Alexandria ALEXAlex-ID: agm005255849 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D7_13_spg2
Cs3SnPSe7
2023-05-10 05:18:15.065035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255849).
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 agm005255849
data_agm005255849
_cell_length_a 7.70524
_cell_length_b 10.43066
_cell_length_c 12.71423
_cell_angle_alpha 101.17306
_cell_angle_beta 88.14610
_cell_angle_gamma 110.61959
_cell_volume 937.54778
_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
Cs1 Cs 0.32559 0.62390 0.60349 1.00000
Cs2 Cs 0.67441 0.37610 0.39651 1.00000
Cs3 Cs 0.37722 0.68284 0.98559 1.00000
Cs4 Cs 0.62278 0.31716 0.01441 1.00000
Cs5 Cs 0.95459 0.98684 0.20798 1.00000
Cs6 Cs 0.04541 0.01316 0.79202 1.00000
Sn1 Sn 0.40218 0.92780 0.36760 1.00000
Sn2 Sn 0.59782 0.07220 0.63240 1.00000
P1 P 0.77165 0.56098 0.77578 1.00000
P2 P 0.22835 0.43902 0.22422 1.00000
Se1 Se 0.66570 0.89638 0.47114 1.00000
Se2 Se 0.33430 0.10362 0.52886 1.00000
Se3 Se 0.47678 0.01318 0.19694 1.00000
Se4 Se 0.52322 0.98682 0.80306 1.00000
Se5 Se 0.07625 0.73129 0.36938 1.00000
Se6 Se 0.92375 0.26871 0.63062 1.00000
Se7 Se 0.95750 0.43183 0.79488 1.00000
Se8 Se 0.04250 0.56817 0.20512 1.00000
Se9 Se 0.84672 0.66167 0.63742 1.00000
Se10 Se 0.15328 0.33833 0.36258 1.00000
Se11 Se 0.87614 0.69591 0.93495 1.00000
Se12 Se 0.12386 0.30409 0.06505 1.00000
Se13 Se 0.48229 0.42123 0.76846 1.00000
Se14 Se 0.51771 0.57877 0.23154 1.00000
