ZnPbO3
Alexandria ALEXAlex-ID: agm002172807 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_29_spg167
PbO2 ZnO
2018-06-08 12:37:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002172807).
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 agm002172807
data_agm002172807
_cell_length_a 5.51276
_cell_length_b 5.51276
_cell_length_c 5.81653
_cell_angle_alpha 61.71307
_cell_angle_beta 61.71307
_cell_angle_gamma 60.00000
_cell_volume 128.13285
_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 0.00814 0.00814 0.97558 1.00000
Pb2 Pb 0.50814 0.50814 0.47558 1.00000
Zn1 Zn 0.29075 0.29075 0.12774 1.00000
Zn2 Zn 0.79075 0.79075 0.62774 1.00000
O1 O 0.91634 0.19040 0.30029 1.00000
O2 O 0.59297 0.91634 0.30029 1.00000
O3 O 0.19040 0.59297 0.30029 1.00000
O4 O 0.09297 0.69040 0.80029 1.00000
O5 O 0.69040 0.41634 0.80029 1.00000
O6 O 0.41634 0.09297 0.80029 1.00000
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