ZrPdS2
Alexandria ALEXAlex-ID: agm005707686 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7586_spg14
Pd16S7 ZrPd8 ZrS2
2023-07-13 15:22:10.624473
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707686).
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 agm005707686
data_agm005707686
_cell_length_a 6.95338
_cell_length_b 7.43006
_cell_length_c 6.84740
_cell_angle_alpha 90.00000
_cell_angle_beta 61.87217
_cell_angle_gamma 90.00000
_cell_volume 311.98368
_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
Zr1 Zr 0.74777 0.91743 0.98090 1.00000
Zr2 Zr 0.74777 0.58257 0.48090 1.00000
Zr3 Zr 0.25223 0.08257 0.01910 1.00000
Zr4 Zr 0.25223 0.41743 0.51910 1.00000
Pd1 Pd 0.73173 0.30240 0.17721 1.00000
Pd2 Pd 0.26827 0.80240 0.32279 1.00000
Pd3 Pd 0.26827 0.69760 0.82279 1.00000
Pd4 Pd 0.73173 0.19760 0.67721 1.00000
S1 S 0.57190 0.59377 0.22071 1.00000
S2 S 0.98277 0.82641 0.17217 1.00000
S3 S 0.42810 0.09377 0.27929 1.00000
S4 S 0.42810 0.40623 0.77929 1.00000
S5 S 0.01723 0.17359 0.82783 1.00000
S6 S 0.01723 0.32641 0.32783 1.00000
S7 S 0.98277 0.67359 0.67217 1.00000
S8 S 0.57190 0.90623 0.72071 1.00000
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