Pa2Pb4S9
Alexandria ALEXAlex-ID: agm005643176 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
PbS Pa2PbS6
2023-06-17 02:05:35.392212
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643176).
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 agm005643176
data_agm005643176
_cell_length_a 7.23523
_cell_length_b 7.23605
_cell_length_c 19.07358
_cell_angle_alpha 90.00211
_cell_angle_beta 90.00201
_cell_angle_gamma 60.00845
_cell_volume 864.87538
_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
Pa1 Pa 0.99976 0.00011 0.34855 1.00000
Pa2 Pa 0.99979 0.99998 0.15133 1.00000
Pa3 Pa 0.00024 0.99989 0.65146 1.00000
Pa4 Pa 0.00021 0.00002 0.84867 1.00000
Pb1 Pb 0.33335 0.33333 0.97837 1.00000
Pb2 Pb 0.33330 0.33336 0.47842 1.00000
Pb3 Pb 0.66665 0.66667 0.02162 1.00000
Pb4 Pb 0.33296 0.33348 0.18189 1.00000
Pb5 Pb 0.66670 0.66664 0.52159 1.00000
Pb6 Pb 0.66636 0.66668 0.31812 1.00000
Pb7 Pb 0.33364 0.33332 0.68189 1.00000
Pb8 Pb 0.66704 0.66652 0.81810 1.00000
S1 S 0.00043 0.27019 0.75006 1.00000
S2 S 0.27047 0.72960 0.75006 1.00000
S3 S 0.72980 0.00011 0.75006 1.00000
S4 S 0.99957 0.72981 0.24994 1.00000
S5 S 0.72953 0.27040 0.24994 1.00000
S6 S 0.27019 0.99989 0.24994 1.00000
S7 S 0.69994 0.96393 0.41326 1.00000
S8 S 0.96376 0.33598 0.41329 1.00000
S9 S 0.33565 0.70031 0.41328 1.00000
S10 S 0.66364 0.03646 0.08665 1.00000
S11 S 0.29956 0.66397 0.08664 1.00000
S12 S 0.03620 0.29968 0.08665 1.00000
S13 S 0.30007 0.03607 0.58675 1.00000
S14 S 0.03624 0.66401 0.58672 1.00000
S15 S 0.66434 0.29970 0.58672 1.00000
S16 S 0.33637 0.96354 0.91334 1.00000
S17 S 0.70043 0.33603 0.91335 1.00000
S18 S 0.96380 0.70032 0.91334 1.00000
