Sb3PPb
Alexandria ALEXAlex-ID: agm006228965 · Space group: Pbcm (#57)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_184_spg57
P7Pb Sb Pb
2024-10-21 05:14:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228965).
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 agm006228965
data_agm006228965
_cell_length_a 6.13183
_cell_length_b 12.74631
_cell_length_c 14.27944
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1116.05480
_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
P1 P 0.87522 0.12019 0.08566 1.00000
P2 P 0.12478 0.62019 0.91434 1.00000
P3 P 0.37522 0.37981 0.91434 1.00000
P4 P 0.62478 0.87981 0.08566 1.00000
P5 P 0.12478 0.87981 0.91434 1.00000
P6 P 0.87522 0.37981 0.08566 1.00000
P7 P 0.62478 0.62019 0.08566 1.00000
P8 P 0.37522 0.12019 0.91434 1.00000
Pb1 Pb 0.75000 0.00000 0.69871 1.00000
Pb2 Pb 0.25000 0.50000 0.30129 1.00000
Pb3 Pb 0.25000 0.00000 0.30129 1.00000
Pb4 Pb 0.75000 0.50000 0.69871 1.00000
Pb5 Pb 0.64918 0.25000 0.32378 1.00000
Pb6 Pb 0.35082 0.75000 0.67622 1.00000
Pb7 Pb 0.14918 0.25000 0.67622 1.00000
Pb8 Pb 0.85082 0.75000 0.32378 1.00000
Sb1 Sb 0.75000 0.00000 0.94465 1.00000
Sb2 Sb 0.25000 0.50000 0.05535 1.00000
Sb3 Sb 0.25000 0.00000 0.05535 1.00000
Sb4 Sb 0.75000 0.50000 0.94465 1.00000
Sb5 Sb 0.68163 0.25000 0.77671 1.00000
Sb6 Sb 0.31837 0.75000 0.22329 1.00000
Sb7 Sb 0.18163 0.25000 0.22329 1.00000
Sb8 Sb 0.81837 0.75000 0.77671 1.00000
Sb9 Sb 0.51559 0.12180 0.51918 1.00000
Sb10 Sb 0.48441 0.62180 0.48082 1.00000
Sb11 Sb 0.01559 0.37820 0.48082 1.00000
Sb12 Sb 0.98441 0.87820 0.51918 1.00000
Sb13 Sb 0.48441 0.87820 0.48082 1.00000
Sb14 Sb 0.51559 0.37820 0.51918 1.00000
Sb15 Sb 0.98441 0.62180 0.51918 1.00000
Sb16 Sb 0.01559 0.12180 0.48082 1.00000
Sb17 Sb 0.75000 0.00000 0.22832 1.00000
Sb18 Sb 0.25000 0.50000 0.77168 1.00000
Sb19 Sb 0.25000 0.00000 0.77168 1.00000
Sb20 Sb 0.75000 0.50000 0.22832 1.00000
Sb21 Sb 0.01801 0.25000 0.92586 1.00000
Sb22 Sb 0.98199 0.75000 0.07414 1.00000
Sb23 Sb 0.51801 0.25000 0.07414 1.00000
Sb24 Sb 0.48199 0.75000 0.92586 1.00000
