Cs4Si(PSe3)4
Alexandria ALEXAlex-ID: agm021111017 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D12_103_spg15
Cs4Si(PSe3)4
2024-09-25 06:28:47.994321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021111017).
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 agm021111017
data_agm021111017
_cell_length_a 8.08789
_cell_length_b 8.08789
_cell_length_c 26.70002
_cell_angle_alpha 75.30885
_cell_angle_beta 75.30885
_cell_angle_gamma 66.51187
_cell_volume 1526.39640
_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 0.83763 0.36718 0.45240 1.00000
Cs2 Cs 0.63282 0.16237 0.04760 1.00000
Cs3 Cs 0.16237 0.63282 0.54760 1.00000
Cs4 Cs 0.36718 0.83763 0.95240 1.00000
Cs5 Cs 0.84786 0.45989 0.18301 1.00000
Cs6 Cs 0.54011 0.15214 0.31699 1.00000
Cs7 Cs 0.15214 0.54011 0.81699 1.00000
Cs8 Cs 0.45989 0.84786 0.68301 1.00000
Si1 Si 0.24538 0.75462 0.25000 1.00000
Si2 Si 0.75462 0.24538 0.75000 1.00000
P1 P 0.09893 0.96183 0.13158 1.00000
P2 P 0.03817 0.90107 0.36842 1.00000
P3 P 0.90107 0.03817 0.86842 1.00000
P4 P 0.96183 0.09893 0.63158 1.00000
P5 P 0.32216 0.69339 0.38396 1.00000
P6 P 0.30661 0.67784 0.11604 1.00000
P7 P 0.67784 0.30661 0.61604 1.00000
P8 P 0.69339 0.32216 0.88396 1.00000
Se1 Se 0.10926 0.15521 0.06012 1.00000
Se2 Se 0.84479 0.89074 0.43988 1.00000
Se3 Se 0.89074 0.84479 0.93988 1.00000
Se4 Se 0.15521 0.10926 0.56012 1.00000
Se5 Se 0.83589 0.94938 0.17251 1.00000
Se6 Se 0.05062 0.16411 0.32749 1.00000
Se7 Se 0.16411 0.05062 0.82749 1.00000
Se8 Se 0.94938 0.83589 0.67251 1.00000
Se9 Se 0.98971 0.75241 0.31187 1.00000
Se10 Se 0.24759 0.01029 0.18813 1.00000
Se11 Se 0.01029 0.24759 0.68813 1.00000
Se12 Se 0.75241 0.98971 0.81187 1.00000
Se13 Se 0.44608 0.80924 0.42150 1.00000
Se14 Se 0.19076 0.55392 0.07850 1.00000
Se15 Se 0.55392 0.19076 0.57850 1.00000
Se16 Se 0.80924 0.44608 0.92150 1.00000
Se17 Se 0.31268 0.42762 0.42075 1.00000
Se18 Se 0.57238 0.68732 0.07925 1.00000
Se19 Se 0.68732 0.57238 0.57925 1.00000
Se20 Se 0.42762 0.31268 0.92075 1.00000
Se21 Se 0.47699 0.70088 0.29475 1.00000
Se22 Se 0.29912 0.52301 0.20525 1.00000
Se23 Se 0.52301 0.29912 0.70525 1.00000
Se24 Se 0.70088 0.47699 0.79475 1.00000
