H7Pb2S
Alexandria ALEXAlex-ID: agm006199750 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1000_spg12
HPbS H6Pb
2024-02-07 13:27:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199750).
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 agm006199750
data_agm006199750
_cell_length_a 6.41951
_cell_length_b 6.01251
_cell_length_c 5.22285
_cell_angle_alpha 126.29765
_cell_angle_beta 57.04346
_cell_angle_gamma 117.25611
_cell_volume 133.54381
_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 0.34408 0.05228 0.01284 1.00000
Pb2 Pb 0.60212 0.65917 0.98087 1.00000
H1 H 0.14236 0.55480 0.18874 1.00000
H2 H 0.80416 0.15666 0.80489 1.00000
H3 H 0.21089 0.32315 0.67996 1.00000
H4 H 0.99773 0.11777 0.99522 1.00000
H5 H 0.47345 0.85588 0.49683 1.00000
H6 H 0.73560 0.38830 0.31365 1.00000
H7 H 0.94877 0.59367 0.99838 1.00000
S1 S 0.97325 0.35572 0.99678 1.00000
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