KHgPb3
Alexandria ALEXAlex-ID: agm005809072 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5080_spg8
KPb2 KHg2 Pb
2023-07-07 18:23:39.813559
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809072).
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 agm005809072
data_agm005809072
_cell_length_a 4.85752
_cell_length_b 4.85838
_cell_length_c 8.25649
_cell_angle_alpha 72.85618
_cell_angle_beta 72.86156
_cell_angle_gamma 90.10479
_cell_volume 177.08393
_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
K1 K 0.40923 0.21301 0.88655 1.00000
Hg1 Hg 0.00216 0.80577 0.69958 1.00000
Pb1 Pb 0.65057 0.95427 0.40400 1.00000
Pb2 Pb 0.15095 0.45386 0.40406 1.00000
Pb3 Pb 0.79485 0.59826 0.11694 1.00000
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