PrPbS14
Alexandria ALEXAlex-ID: agm013197823 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_270_spg15
PrS2 PbS13 PbS
2025-02-28 17:21:46.464486
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013197823).
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 agm013197823
data_agm013197823
_cell_length_a 8.06371
_cell_length_b 7.93453
_cell_length_c 14.36861
_cell_angle_alpha 95.31276
_cell_angle_beta 92.19080
_cell_angle_gamma 107.11290
_cell_volume 872.77963
_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
Pr1 Pr 0.50723 0.00002 0.50022 1.00000
Pr2 Pr 0.50091 0.50028 0.00090 1.00000
Pb1 Pb 0.97235 0.47289 0.30182 1.00000
Pb2 Pb 0.05047 0.53429 0.69164 1.00000
S1 S 0.92909 0.90552 0.75599 1.00000
S2 S 0.06349 0.09314 0.24651 1.00000
S3 S 0.83329 0.96533 0.16605 1.00000
S4 S 0.16050 0.03258 0.83576 1.00000
S5 S 0.74182 0.52416 0.16227 1.00000
S6 S 0.26417 0.47550 0.83655 1.00000
S7 S 0.82360 0.18008 0.62494 1.00000
S8 S 0.18693 0.83004 0.37814 1.00000
S9 S 0.86230 0.73670 0.09183 1.00000
S10 S 0.13589 0.26554 0.90680 1.00000
S11 S 0.94757 0.98728 0.62330 1.00000
S12 S 0.04624 0.00956 0.37894 1.00000
S13 S 0.59877 0.25185 0.85549 1.00000
S14 S 0.31243 0.44459 0.56582 1.00000
S15 S 0.50773 0.29154 0.37611 1.00000
S16 S 0.31427 0.91814 0.05344 1.00000
S17 S 0.40050 0.74952 0.14830 1.00000
S18 S 0.67471 0.55595 0.42631 1.00000
S19 S 0.50196 0.70172 0.61833 1.00000
S20 S 0.68458 0.08354 0.95046 1.00000
S21 S 0.68011 0.15550 0.34074 1.00000
S22 S 0.48216 0.14897 0.09314 1.00000
S23 S 0.77607 0.49342 0.87765 1.00000
S24 S 0.38938 0.25613 0.62431 1.00000
S25 S 0.34990 0.85410 0.66550 1.00000
S26 S 0.51517 0.85330 0.91162 1.00000
S27 S 0.22154 0.50854 0.12536 1.00000
S28 S 0.56490 0.72029 0.36575 1.00000
