Zr8PPb6
Alexandria ALEXAlex-ID: agm072884622 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_179_spg148
Zr5Pb4 Zr5PPb3 Pb
2024-10-07 04:02:42.424933
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072884622).
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 agm072884622
data_agm072884622
_cell_length_a 7.41537
_cell_length_b 7.41537
_cell_length_c 7.41537
_cell_angle_alpha 71.94690
_cell_angle_beta 71.94690
_cell_angle_gamma 71.94690
_cell_volume 358.13031
_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
Zr1 Zr 0.72835 0.72835 0.72835 1.00000
Zr2 Zr 0.27165 0.27165 0.27165 1.00000
Zr3 Zr 0.12814 0.66112 0.92788 1.00000
Zr4 Zr 0.66112 0.92788 0.12814 1.00000
Zr5 Zr 0.92788 0.12814 0.66112 1.00000
Zr6 Zr 0.87186 0.33888 0.07212 1.00000
Zr7 Zr 0.33888 0.07212 0.87186 1.00000
Zr8 Zr 0.07212 0.87186 0.33888 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.85657 0.54875 0.36537 1.00000
Pb2 Pb 0.54875 0.36537 0.85657 1.00000
Pb3 Pb 0.36537 0.85657 0.54875 1.00000
Pb4 Pb 0.14343 0.45125 0.63463 1.00000
Pb5 Pb 0.45125 0.63463 0.14343 1.00000
Pb6 Pb 0.63463 0.14343 0.45125 1.00000
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