Na(PbS)5
Alexandria ALEXAlex-ID: agm003673400 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_41_spg12
Na2S PbS Pb
2022-04-09 15:02:40.548387
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673400).
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 agm003673400
data_agm003673400
_cell_length_a 5.95438
_cell_length_b 7.19440
_cell_length_c 8.21896
_cell_angle_alpha 106.51633
_cell_angle_beta 90.00000
_cell_angle_gamma 114.44507
_cell_volume 304.49462
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.66016 0.32033 0.33460 1.00000
Pb2 Pb 0.66584 0.33168 0.83628 1.00000
Pb3 Pb 0.00000 0.00000 0.50000 1.00000
Pb4 Pb 0.33416 0.66832 0.16372 1.00000
Pb5 Pb 0.33984 0.67967 0.66540 1.00000
S1 S 0.82053 0.64107 0.16653 1.00000
S2 S 0.83745 0.67490 0.67008 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.16255 0.32510 0.32992 1.00000
S5 S 0.17947 0.35893 0.83347 1.00000
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