ZrNi5Pd
Alexandria ALEXAlex-ID: agm005774537 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_91_spg62
ZrNi4Pd Ni
2023-07-14 20:00:39.328865
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774537).
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 agm005774537
data_agm005774537
_cell_length_a 4.73918
_cell_length_b 7.77401
_cell_length_c 9.98637
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 367.92211
_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 0.25000 0.24427 0.93885 1.00000
Zr2 Zr 0.75000 0.25573 0.43885 1.00000
Zr3 Zr 0.25000 0.74427 0.56115 1.00000
Zr4 Zr 0.75000 0.75573 0.06115 1.00000
Ni1 Ni 0.25000 0.59527 0.01895 1.00000
Ni2 Ni 0.75000 0.90473 0.51895 1.00000
Ni3 Ni 0.25000 0.09527 0.48105 1.00000
Ni4 Ni 0.75000 0.40473 0.98105 1.00000
Ni5 Ni 0.75000 0.31482 0.75409 1.00000
Ni6 Ni 0.25000 0.18518 0.25409 1.00000
Ni7 Ni 0.75000 0.81482 0.74591 1.00000
Ni8 Ni 0.25000 0.68518 0.24591 1.00000
Ni9 Ni 0.25000 0.94781 0.09964 1.00000
Ni10 Ni 0.75000 0.55219 0.59964 1.00000
Ni11 Ni 0.25000 0.44781 0.40036 1.00000
Ni12 Ni 0.75000 0.05219 0.90036 1.00000
Ni13 Ni 0.99709 0.42958 0.18692 1.00000
Ni14 Ni 0.00291 0.07042 0.68692 1.00000
Ni15 Ni 0.50291 0.92958 0.31308 1.00000
Ni16 Ni 0.49709 0.57042 0.81308 1.00000
Ni17 Ni 0.00291 0.57042 0.81308 1.00000
Ni18 Ni 0.99709 0.92958 0.31308 1.00000
Ni19 Ni 0.49709 0.07042 0.68692 1.00000
Ni20 Ni 0.50291 0.42958 0.18692 1.00000
Pd1 Pd 0.25000 0.86584 0.85859 1.00000
Pd2 Pd 0.75000 0.63416 0.35859 1.00000
Pd3 Pd 0.25000 0.36584 0.64141 1.00000
Pd4 Pd 0.75000 0.13416 0.14141 1.00000
