PbSO4
Alexandria ALEXAlex-ID: agm003232148 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_821_spg62
PbSO4
2021-12-11 08:42:30.034048
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003232148).
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 agm003232148
data_agm003232148
_cell_length_a 5.52995
_cell_length_b 7.09755
_cell_length_c 8.53692
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 335.06675
_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 0.25000 0.32720 0.69642 1.00000
Pb2 Pb 0.75000 0.67280 0.30358 1.00000
Pb3 Pb 0.75000 0.82720 0.80358 1.00000
Pb4 Pb 0.25000 0.17280 0.19642 1.00000
S1 S 0.75000 0.32002 0.93674 1.00000
S2 S 0.25000 0.67998 0.06326 1.00000
S3 S 0.25000 0.82002 0.56326 1.00000
S4 S 0.75000 0.17998 0.43674 1.00000
O1 O 0.75000 0.40602 0.09373 1.00000
O2 O 0.25000 0.59398 0.90627 1.00000
O3 O 0.25000 0.90602 0.40627 1.00000
O4 O 0.75000 0.09398 0.59373 1.00000
O5 O 0.47131 0.80253 0.08104 1.00000
O6 O 0.97131 0.19747 0.91896 1.00000
O7 O 0.52869 0.30253 0.41896 1.00000
O8 O 0.02869 0.69747 0.58104 1.00000
O9 O 0.75000 0.03796 0.30774 1.00000
O10 O 0.25000 0.96204 0.69226 1.00000
O11 O 0.25000 0.53796 0.19226 1.00000
O12 O 0.75000 0.46204 0.80774 1.00000
O13 O 0.97131 0.30253 0.41896 1.00000
O14 O 0.47131 0.69747 0.58104 1.00000
O15 O 0.02869 0.80253 0.08104 1.00000
O16 O 0.52869 0.19747 0.91896 1.00000
