Pr8PdS3I4
Alexandria ALEXAlex-ID: agm004728862 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
Pr2SI2 Pr8S7 Pr Pr7Pd3
2022-07-14 08:33:49.880427
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004728862).
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 agm004728862
data_agm004728862
_cell_length_a 8.42860
_cell_length_b 9.20692
_cell_length_c 8.42905
_cell_angle_alpha 117.24677
_cell_angle_beta 119.99822
_cell_angle_gamma 90.00000
_cell_volume 480.85705
_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
Pr1 Pr 0.23569 0.69306 0.95750 1.00000
Pr2 Pr 0.23557 0.69297 0.47114 1.00000
Pr3 Pr 0.27126 0.31360 0.54252 1.00000
Pr4 Pr 0.72180 0.69306 0.95750 1.00000
Pr5 Pr 0.27820 0.30694 0.04250 1.00000
Pr6 Pr 0.72874 0.68640 0.45748 1.00000
Pr7 Pr 0.76443 0.30703 0.52886 1.00000
Pr8 Pr 0.76431 0.30694 0.04250 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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