ZnSiPbO4
Alexandria ALEXAlex-ID: agm083236249 · Space group: P6_3 (#173)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_93_spg173
ZnSiPbO4
2025-02-25 14:22:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083236249).
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 agm083236249
data_agm083236249
_cell_length_a 9.09718
_cell_length_b 9.09718
_cell_length_c 8.83753
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 633.39534
_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
Zn1 Zn 0.01576 0.67403 0.39693 1.00000
Zn2 Zn 0.34173 0.01576 0.89693 1.00000
Zn3 Zn 0.32597 0.34173 0.39693 1.00000
Zn4 Zn 0.98424 0.32597 0.89693 1.00000
Zn5 Zn 0.65827 0.98424 0.39693 1.00000
Zn6 Zn 0.67403 0.65827 0.89693 1.00000
Si1 Si 0.98250 0.31649 0.28189 1.00000
Si2 Si 0.66601 0.98250 0.78189 1.00000
Si3 Si 0.68351 0.66601 0.28189 1.00000
Si4 Si 0.01750 0.68351 0.78189 1.00000
Si5 Si 0.33399 0.01750 0.28189 1.00000
Si6 Si 0.31649 0.33399 0.78189 1.00000
Pb1 Pb 0.00000 0.00000 0.55609 1.00000
Pb2 Pb 0.00000 0.00000 0.05609 1.00000
Pb3 Pb 0.33333 0.66667 0.12356 1.00000
Pb4 Pb 0.66667 0.33333 0.62356 1.00000
Pb5 Pb 0.33333 0.66667 0.64780 1.00000
Pb6 Pb 0.66667 0.33333 0.14780 1.00000
O1 O 0.90142 0.43409 0.34153 1.00000
O2 O 0.46732 0.90142 0.84153 1.00000
O3 O 0.56591 0.46732 0.34153 1.00000
O4 O 0.09858 0.56591 0.84153 1.00000
O5 O 0.53268 0.09858 0.34153 1.00000
O6 O 0.43409 0.53268 0.84153 1.00000
O7 O 0.14225 0.23355 0.88369 1.00000
O8 O 0.90870 0.14225 0.38369 1.00000
O9 O 0.76645 0.90870 0.88369 1.00000
O10 O 0.85775 0.76645 0.38369 1.00000
O11 O 0.09130 0.85775 0.88369 1.00000
O12 O 0.23355 0.09130 0.38369 1.00000
O13 O 0.25971 0.34978 0.60825 1.00000
O14 O 0.90993 0.25971 0.10825 1.00000
O15 O 0.65022 0.90993 0.60825 1.00000
O16 O 0.74029 0.65022 0.10825 1.00000
O17 O 0.09007 0.74029 0.60825 1.00000
O18 O 0.34978 0.09007 0.10825 1.00000
O19 O 0.19242 0.42572 0.28448 1.00000
O20 O 0.76670 0.19242 0.78448 1.00000
O21 O 0.57428 0.76670 0.28448 1.00000
O22 O 0.80758 0.57428 0.78448 1.00000
O23 O 0.23330 0.80758 0.28448 1.00000
O24 O 0.42572 0.23330 0.78448 1.00000
