NaPb2S9
Alexandria ALEXAlex-ID: agm101522751 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_873_spg6
PbS13 Na2S5 PbS
2025-05-23 19:45:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101522751).
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 agm101522751
data_agm101522751
_cell_length_a 4.36159
_cell_length_b 9.57038
_cell_length_c 9.85431
_cell_angle_alpha 118.86280
_cell_angle_beta 84.45468
_cell_angle_gamma 88.07975
_cell_volume 357.03709
_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 0.92709 0.82400 0.94584 1.00000
Pb1 Pb 0.84942 0.80885 0.31954 1.00000
Pb2 Pb 0.59853 0.36756 0.98947 1.00000
S1 S 0.64983 0.79907 0.66731 1.00000
S2 S 0.21761 0.14644 0.75009 1.00000
S3 S 0.04943 0.57669 0.02160 1.00000
S4 S 0.38481 0.91743 0.17072 1.00000
S5 S 0.42761 0.16257 0.27787 1.00000
S6 S 0.42554 0.60141 0.53203 1.00000
S7 S 0.32771 0.99028 0.82695 1.00000
S8 S 0.34596 0.60598 0.33011 1.00000
S9 S 0.79647 0.19971 0.16847 1.00000
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