Zr4PdS
Alexandria ALEXAlex-ID: agm003753181 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_714_spg14
Zr2S Zr2Pd
2022-04-19 05:37:05.135440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003753181).
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 agm003753181
data_agm003753181
_cell_length_a 5.56564
_cell_length_b 7.27497
_cell_length_c 7.74606
_cell_angle_alpha 121.74147
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 266.72671
_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 0.23780 0.83345 0.15718 1.00000
Zr2 Zr 0.26220 0.33345 0.15718 1.00000
Zr3 Zr 0.80035 0.66010 0.29139 1.00000
Zr4 Zr 0.30035 0.83990 0.70861 1.00000
Zr5 Zr 0.69965 0.16010 0.29139 1.00000
Zr6 Zr 0.19965 0.33990 0.70861 1.00000
Zr7 Zr 0.73780 0.66655 0.84282 1.00000
Zr8 Zr 0.76220 0.16655 0.84282 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
Pd2 Pd 0.50000 0.00000 0.50000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.00000 0.00000 0.00000 1.00000
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