PtSO4
Alexandria ALEXAlex-ID: agm005864482 · Space group: P3_121 (#152)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_78_spg152
Pt(SO4)2 Pt
2023-07-30 23:36:05.192306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005864482).
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 agm005864482
data_agm005864482
_cell_length_a 4.86281
_cell_length_b 4.86281
_cell_length_c 12.74754
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 261.05485
_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
Pt1 Pt 1.00000 0.56758 0.16667 1.00000
Pt2 Pt 0.43242 0.43242 0.50000 1.00000
Pt3 Pt 0.56758 0.00000 0.83333 1.00000
S1 S 1.00000 0.53123 0.66667 1.00000
S2 S 0.46877 0.46877 1.00000 1.00000
S3 S 0.53123 0.00000 0.33333 1.00000
O1 O 0.07120 0.73490 0.76142 1.00000
O2 O 0.21088 0.71083 0.31328 1.00000
O3 O 0.28917 0.50005 0.64662 1.00000
O4 O 0.26510 0.33629 0.09475 1.00000
O5 O 0.66371 0.92880 0.42808 1.00000
O6 O 0.49995 0.78912 0.97995 1.00000
O7 O 0.33629 0.26510 0.90525 1.00000
O8 O 0.50005 0.28917 0.35338 1.00000
O9 O 0.78912 0.49995 0.02005 1.00000
O10 O 0.92880 0.66371 0.57192 1.00000
O11 O 0.73490 0.07120 0.23858 1.00000
O12 O 0.71083 0.21088 0.68672 1.00000
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