Hf2Zr(PbO3)3
Alexandria ALEXAlex-ID: agm044349137 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D9_17_spg1
ZrO2 HfO2 PbO
2024-10-28 15:47:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044349137).
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 agm044349137
data_agm044349137
_cell_length_a 9.35460
_cell_length_b 9.35460
_cell_length_c 4.20257
_cell_angle_alpha 89.70181
_cell_angle_beta 90.29819
_cell_angle_gamma 37.27354
_cell_volume 222.69375
_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
Hf1 Hf 0.68782 0.64607 0.97827 1.00000
Hf2 Hf 0.35393 0.31218 0.97827 1.00000
Zr1 Zr 0.02443 0.97557 0.97744 1.00000
Pb1 Pb 0.90413 0.75771 0.42777 1.00000
Pb2 Pb 0.57446 0.42554 0.42254 1.00000
Pb3 Pb 0.24229 0.09587 0.42777 1.00000
O1 O 0.16004 0.66371 0.01692 1.00000
O2 O 0.82261 0.33829 0.01647 1.00000
O3 O 0.49197 0.00109 0.01484 1.00000
O4 O 0.99891 0.50803 0.01484 1.00000
O5 O 0.66171 0.17739 0.01647 1.00000
O6 O 0.33629 0.83996 0.01692 1.00000
O7 O 0.31648 0.34533 0.49428 1.00000
O8 O 0.98062 0.01938 0.49257 1.00000
O9 O 0.65467 0.68352 0.49428 1.00000
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