Pb4S7
Alexandria ALEXAlex-ID: agm009978151 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B7_9_spg187
PbS13 PbS
2024-04-06 15:06:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009978151).
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
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# CIF generated by HEAS from Alexandria entry agm009978151
data_agm009978151
_cell_length_a 4.13311
_cell_length_b 8.74242
_cell_length_c 9.41393
_cell_angle_alpha 98.63587
_cell_angle_beta 102.20731
_cell_angle_gamma 89.81561
_cell_volume 328.55289
_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
Pb1 Pb 0.84706 0.47659 0.72147 1.00000
Pb2 Pb 0.18596 0.66633 0.40827 1.00000
Pb3 Pb 0.51909 0.79086 0.06397 1.00000
Pb4 Pb 0.55630 0.33231 0.11474 1.00000
S1 S 0.94561 0.03747 0.80820 1.00000
S2 S 0.01649 0.04507 0.03366 1.00000
S3 S 0.02404 0.54520 0.06176 1.00000
S4 S 0.68138 0.43082 0.40473 1.00000
S5 S 0.25892 0.18125 0.75796 1.00000
S6 S 0.32950 0.68289 0.71567 1.00000
S7 S 0.66259 0.87207 0.35793 1.00000
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