BaZnPbO4
Alexandria ALEXAlex-ID: agm005050367 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_590_spg74
BaPbO3 ZnO
2022-07-16 11:11:04.803394
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005050367).
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 agm005050367
data_agm005050367
_cell_length_a 7.67980
_cell_length_b 6.67915
_cell_length_c 7.29731
_cell_angle_alpha 123.11188
_cell_angle_beta 90.00000
_cell_angle_gamma 125.09323
_cell_volume 228.01184
_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
Ba1 Ba 0.90690 0.81380 0.15690 1.00000
Ba2 Ba 0.09310 0.18620 0.84310 1.00000
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Zn2 Zn 0.00000 0.50000 0.50000 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
Pb2 Pb 0.50000 0.00000 0.00000 1.00000
O1 O 0.75843 0.51686 0.70520 1.00000
O2 O 0.31913 0.01250 0.25625 1.00000
O3 O 0.69337 0.01250 0.25625 1.00000
O4 O 0.75843 0.51686 0.31166 1.00000
O5 O 0.24157 0.48314 0.68834 1.00000
O6 O 0.68087 0.98750 0.74375 1.00000
O7 O 0.30663 0.98750 0.74375 1.00000
O8 O 0.24157 0.48314 0.29480 1.00000
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