PdS2O7
Alexandria ALEXAlex-ID: agm005272983 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_45_spg14
PdSO4 SO3
2024-10-08 03:53:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272983).
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 agm005272983
data_agm005272983
_cell_length_a 5.17124
_cell_length_b 13.16161
_cell_length_c 9.61240
_cell_angle_alpha 90.00000
_cell_angle_beta 121.27331
_cell_angle_gamma 90.00000
_cell_volume 559.17738
_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
Pd1 Pd 0.38123 0.35211 0.16978 1.00000
Pd2 Pd 0.38123 0.14789 0.66978 1.00000
Pd3 Pd 0.61877 0.64789 0.83022 1.00000
Pd4 Pd 0.61877 0.85211 0.33022 1.00000
S1 S 0.78655 0.30779 0.58182 1.00000
S2 S 0.78655 0.19221 0.08182 1.00000
S3 S 0.21345 0.69221 0.41818 1.00000
S4 S 0.21345 0.80779 0.91818 1.00000
S5 S 0.87719 0.52417 0.19688 1.00000
S6 S 0.87719 0.97583 0.69688 1.00000
S7 S 0.12281 0.47583 0.80312 1.00000
S8 S 0.12281 0.02417 0.30312 1.00000
O1 O 0.75227 0.24823 0.69984 1.00000
O2 O 0.75227 0.25177 0.19984 1.00000
O3 O 0.24773 0.75177 0.30016 1.00000
O4 O 0.24773 0.74823 0.80016 1.00000
O5 O 0.06160 0.28536 0.58026 1.00000
O6 O 0.06160 0.21464 0.08026 1.00000
O7 O 0.93840 0.71464 0.41974 1.00000
O8 O 0.93840 0.78536 0.91974 1.00000
O9 O 0.70407 0.48369 0.26656 1.00000
O10 O 0.70407 0.01631 0.76656 1.00000
O11 O 0.29593 0.51631 0.73344 1.00000
O12 O 0.29593 0.98369 0.23344 1.00000
O13 O 0.72080 0.60765 0.08246 1.00000
O14 O 0.72080 0.89235 0.58246 1.00000
O15 O 0.27920 0.39235 0.91754 1.00000
O16 O 0.27920 0.10765 0.41754 1.00000
O17 O 0.99871 0.44765 0.13740 1.00000
O18 O 0.99871 0.05235 0.63740 1.00000
O19 O 0.00129 0.55235 0.86260 1.00000
O20 O 0.00129 0.94765 0.36260 1.00000
O21 O 0.18056 0.57212 0.35546 1.00000
O22 O 0.18056 0.92788 0.85546 1.00000
O23 O 0.81944 0.42788 0.64454 1.00000
O24 O 0.81944 0.07212 0.14454 1.00000
O25 O 0.50754 0.31517 0.42367 1.00000
O26 O 0.50754 0.18483 0.92367 1.00000
O27 O 0.49246 0.68483 0.57633 1.00000
O28 O 0.49246 0.81517 0.07633 1.00000
