K2(H3Pb)3
Alexandria ALEXAlex-ID: agm006204751 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_861_spg1
KPb2 KH7 Pb
2024-02-02 02:57:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006204751).
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 agm006204751
data_agm006204751
_cell_length_a 7.82055
_cell_length_b 5.05614
_cell_length_c 9.50303
_cell_angle_alpha 82.58586
_cell_angle_beta 59.37261
_cell_angle_gamma 111.25216
_cell_volume 277.34561
_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 0.72443 0.89323 0.60727 1.00000
K2 K 0.38528 0.06237 0.42361 1.00000
Pb1 Pb 0.16257 0.54575 0.21032 1.00000
Pb2 Pb 0.20479 0.13395 0.86163 1.00000
Pb3 Pb 0.74117 0.34814 0.88777 1.00000
H1 H 0.83587 0.32324 0.32824 1.00000
H2 H 0.14060 0.15432 0.28707 1.00000
H3 H 0.48196 0.31511 0.86847 1.00000
H4 H 0.30018 0.86024 0.76360 1.00000
H5 H 0.39392 0.42827 0.61814 1.00000
H6 H 0.08733 0.54144 0.44050 1.00000
H7 H 0.93101 0.17630 0.88428 1.00000
H8 H 0.66346 0.44831 0.08576 1.00000
H9 H 0.94744 0.76932 0.73332 1.00000
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