Pa3(CuNi2)2
Alexandria ALEXAlex-ID: agm005647607 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_664_spg12
PaCuNi4 Cu PaNi
2023-06-27 18:26:12.840767
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647607).
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 agm005647607
data_agm005647607
_cell_length_a 4.21805
_cell_length_b 5.40838
_cell_length_c 8.01579
_cell_angle_alpha 114.95536
_cell_angle_beta 90.00000
_cell_angle_gamma 112.95172
_cell_volume 149.67106
_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
Pa1 Pa 0.65072 0.30143 0.68008 1.00000
Pa2 Pa 0.00000 0.00000 0.00000 1.00000
Pa3 Pa 0.34928 0.69857 0.31992 1.00000
Cu1 Cu 0.63722 0.27443 0.30166 1.00000
Cu2 Cu 0.36278 0.72557 0.69834 1.00000
Ni1 Ni 0.72334 0.44667 0.06125 1.00000
Ni2 Ni 0.27666 0.55333 0.93875 1.00000
Ni3 Ni 0.93610 0.87221 0.60454 1.00000
Ni4 Ni 0.06390 0.12779 0.39546 1.00000
Get direct link