Cu22Ni
Alexandria ALEXAlex-ID: agm006233263 · Space group: Fd-3m (#227)
Basic Information
Formula
Cu22Ni
Alex-ID
agm006233263
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
567.62
ų
Cell a
9.2938
Å
Cell b
9.2938
Å
Cell c
9.2938
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cu22Ni
Cu
44.00 · 95.7%
Ni
2.00 · 4.3%
Energy & Stability
Energy above hull
0.1830
eV/atom
Formation energy
0.1830
eV/atom
Corrected total energy
-186.1890
eV
Raw total energy
-186.1890
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
16.0160
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
Ni Cu
Computed at
2023-11-03 10:50:51
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233263).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006233263
data_agm006233263
_cell_length_a 9.29376
_cell_length_b 9.29376
_cell_length_c 9.29376
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 567.62159
_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
Cu1 Cu 0.32119 0.55780 0.79982 1.00000
Cu2 Cu 0.32119 0.29982 0.05780 1.00000
Cu3 Cu 0.05780 0.82119 0.32119 1.00000
Cu4 Cu 0.79982 0.82119 0.32119 1.00000
Cu5 Cu 0.32119 0.55780 0.32119 1.00000
Cu6 Cu 0.32119 0.29982 0.32119 1.00000
Cu7 Cu 0.79982 0.82119 0.05780 1.00000
Cu8 Cu 0.05780 0.82119 0.79982 1.00000
Cu9 Cu 0.79982 0.55780 0.32119 1.00000
Cu10 Cu 0.05780 0.29982 0.32119 1.00000
Cu11 Cu 0.32119 0.82119 0.79982 1.00000
Cu12 Cu 0.32119 0.82119 0.05780 1.00000
Cu13 Cu 0.67881 0.70018 0.94220 1.00000
Cu14 Cu 0.67881 0.44220 0.20018 1.00000
Cu15 Cu 0.94220 0.17881 0.67881 1.00000
Cu16 Cu 0.20018 0.17881 0.67881 1.00000
Cu17 Cu 0.67881 0.17881 0.94220 1.00000
Cu18 Cu 0.67881 0.17881 0.20018 1.00000
Cu19 Cu 0.20018 0.44220 0.67881 1.00000
Cu20 Cu 0.94220 0.70018 0.67881 1.00000
Cu21 Cu 0.20018 0.17881 0.94220 1.00000
Cu22 Cu 0.94220 0.17881 0.20018 1.00000
Cu23 Cu 0.67881 0.70018 0.67881 1.00000
Cu24 Cu 0.67881 0.44220 0.67881 1.00000
Cu25 Cu 0.48740 0.26260 0.48740 1.00000
Cu26 Cu 0.76260 0.98740 0.76260 1.00000
Cu27 Cu 0.76260 0.26260 0.48740 1.00000
Cu28 Cu 0.48740 0.98740 0.76260 1.00000
Cu29 Cu 0.48740 0.26260 0.76260 1.00000
Cu30 Cu 0.76260 0.98740 0.48740 1.00000
Cu31 Cu 0.51260 0.01260 0.23740 1.00000
Cu32 Cu 0.23740 0.73740 0.51260 1.00000
Cu33 Cu 0.23740 0.01260 0.23740 1.00000
Cu34 Cu 0.51260 0.73740 0.51260 1.00000
Cu35 Cu 0.51260 0.73740 0.23740 1.00000
Cu36 Cu 0.23740 0.01260 0.51260 1.00000
Cu37 Cu 0.00000 0.00000 0.00000 1.00000
Cu38 Cu 0.00000 0.50000 0.50000 1.00000
Cu39 Cu 0.50000 0.50000 0.00000 1.00000
Cu40 Cu 0.00000 0.50000 0.00000 1.00000
Cu41 Cu 0.50000 0.50000 0.50000 1.00000
Cu42 Cu 0.50000 0.00000 0.00000 1.00000
Cu43 Cu 0.00000 0.00000 0.50000 1.00000
Cu44 Cu 0.50000 0.00000 0.50000 1.00000
Ni1 Ni 0.12500 0.62500 0.12500 1.00000
Ni2 Ni 0.87500 0.37500 0.87500 1.00000
