Sc2Ni3Pd
Alexandria ALEXAlex-ID: agm005662455 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2801_spg70
ScPd2 ScNi2
2023-08-24 21:03:00.354843
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662455).
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 agm005662455
data_agm005662455
_cell_length_a 9.18089
_cell_length_b 9.18089
_cell_length_c 8.92183
_cell_angle_alpha 133.50645
_cell_angle_beta 133.50638
_cell_angle_gamma 70.24386
_cell_volume 382.16527
_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
Sc1 Sc 0.87092 0.64577 0.70306 1.00000
Sc2 Sc 0.41786 0.69271 0.79694 1.00000
Sc3 Sc 0.35423 0.12908 0.29694 1.00000
Sc4 Sc 0.30729 0.58214 0.20306 1.00000
Sc5 Sc 0.94271 0.16786 0.29694 1.00000
Sc6 Sc 0.89577 0.62092 0.20306 1.00000
Sc7 Sc 0.37908 0.10423 0.79694 1.00000
Sc8 Sc 0.83214 0.05729 0.70306 1.00000
Ni1 Ni 0.27471 0.72529 1.00000 1.00000
Ni2 Ni 0.12500 0.87500 0.25000 1.00000
Ni3 Ni 0.12500 0.37500 0.25000 1.00000
Ni4 Ni 0.77494 0.77494 1.00000 1.00000
Ni5 Ni 0.72529 0.27471 0.00000 1.00000
Ni6 Ni 0.02494 0.52494 0.50000 1.00000
Ni7 Ni 0.62500 0.87500 0.75000 1.00000
Ni8 Ni 0.12500 0.87500 0.75000 1.00000
Ni9 Ni 0.47506 0.97506 0.50000 1.00000
Ni10 Ni 0.52471 0.47529 0.50000 1.00000
Ni11 Ni 0.22506 0.22506 0.00000 1.00000
Ni12 Ni 0.97529 0.02471 0.50000 1.00000
Pd1 Pd 0.35780 0.35780 0.71560 1.00000
Pd2 Pd 0.64220 0.64220 0.28440 1.00000
Pd3 Pd 0.60780 0.10780 0.21560 1.00000
Pd4 Pd 0.89220 0.39220 0.78440 1.00000
