PbWO4
Alexandria ALEXAlex-ID: agm005246649 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1003_spg64
PbWO4
2023-05-10 00:51:22.162077
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246649).
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 agm005246649
data_agm005246649
_cell_length_a 8.11897
_cell_length_b 8.11897
_cell_length_c 5.55380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.82018
_cell_volume 314.39388
_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 0.08609 0.41391 0.75000 1.00000
Pb2 Pb 0.91391 0.58609 0.25000 1.00000
Pb3 Pb 0.41391 0.08609 0.25000 1.00000
Pb4 Pb 0.58609 0.91391 0.75000 1.00000
W1 W 0.08652 0.91348 0.79211 1.00000
W2 W 0.58652 0.41348 0.70789 1.00000
W3 W 0.41348 0.58652 0.29211 1.00000
W4 W 0.91348 0.08652 0.20789 1.00000
O1 O 0.35692 0.35692 0.50000 1.00000
O2 O 0.19548 0.80452 0.97310 1.00000
O3 O 0.08978 0.91022 0.45589 1.00000
O4 O 0.38373 0.11627 0.75000 1.00000
O5 O 0.85692 0.85692 0.00000 1.00000
O6 O 0.30452 0.69548 0.47310 1.00000
O7 O 0.58978 0.41022 0.04411 1.00000
O8 O 0.14308 0.14308 0.00000 1.00000
O9 O 0.80452 0.19548 0.02690 1.00000
O10 O 0.91022 0.08978 0.54411 1.00000
O11 O 0.64308 0.64308 0.50000 1.00000
O12 O 0.61627 0.88373 0.25000 1.00000
O13 O 0.41022 0.58978 0.95589 1.00000
O14 O 0.69548 0.30452 0.52690 1.00000
O15 O 0.11627 0.38373 0.25000 1.00000
O16 O 0.88373 0.61627 0.75000 1.00000
