Sb4P4Se11
Alexandria ALEXAlex-ID: agm006221010 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B4C11_12_spg10
Sb2(PSe3)3 PSe Sb2Se3
2024-03-16 23:39:22.276157
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006221010).
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 agm006221010
data_agm006221010
_cell_length_a 3.87936
_cell_length_b 9.89688
_cell_length_c 28.48328
_cell_angle_alpha 89.55298
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1093.53956
_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
Sb1 Sb 0.00000 0.96586 0.37274 1.00000
Sb2 Sb 0.00000 0.03724 0.62750 1.00000
Sb3 Sb 0.00000 0.53957 0.87243 1.00000
Sb4 Sb 0.00000 0.45701 0.12719 1.00000
Sb5 Sb 0.00000 0.81447 0.05287 1.00000
Sb6 Sb 0.00000 0.18219 0.94670 1.00000
Sb7 Sb 0.00000 0.68344 0.55314 1.00000
Sb8 Sb 0.00000 0.31972 0.44718 1.00000
Se1 Se 0.50000 0.28362 0.16537 1.00000
Se2 Se 0.50000 0.71285 0.83411 1.00000
Se3 Se 0.50000 0.20834 0.66605 1.00000
Se4 Se 0.50000 0.79507 0.33388 1.00000
Se5 Se 0.50000 0.67519 0.10408 1.00000
Se6 Se 0.50000 0.32147 0.89544 1.00000
Se7 Se 0.50000 0.82027 0.60442 1.00000
Se8 Se 0.50000 0.18203 0.39609 1.00000
Se9 Se 0.00000 0.51493 0.38492 1.00000
Se10 Se 0.00000 0.48763 0.61513 1.00000
Se11 Se 0.00000 0.98907 0.88475 1.00000
Se12 Se 0.00000 0.00760 0.11484 1.00000
Se13 Se 0.00000 0.05226 0.26806 1.00000
Se14 Se 0.00000 0.95168 0.73211 1.00000
Se15 Se 0.00000 0.46031 0.76764 1.00000
Se16 Se 0.00000 0.53579 0.23200 1.00000
Se17 Se 0.00000 0.81775 0.45183 1.00000
Se18 Se 0.00000 0.18478 0.54827 1.00000
Se19 Se 0.00000 0.68336 0.95175 1.00000
Se20 Se 0.00000 0.31333 0.04781 1.00000
Se21 Se 0.50000 0.99832 0.99975 1.00000
Se22 Se 0.50000 0.50171 0.49995 1.00000
P1 P 0.50000 0.91433 0.25871 1.00000
P2 P 0.50000 0.08946 0.74140 1.00000
P3 P 0.50000 0.59845 0.75860 1.00000
P4 P 0.50000 0.39778 0.24095 1.00000
P5 P 0.50000 0.65660 0.42280 1.00000
P6 P 0.50000 0.34595 0.57724 1.00000
P7 P 0.50000 0.84570 0.92278 1.00000
P8 P 0.50000 0.15094 0.07679 1.00000
