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Cu2Ni

Alexandria ALEX

Alex-ID: agm005462883 · Space group: I4/mcm (#140)

Basic Information

Formula
Cu2Ni
Alex-ID
agm005462883
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
74.02
ų
Cell a
4.6268
Å
Cell b
4.6268
Å
Cell c
4.6268
Å
α angle
104.17
°
β angle
104.17
°
γ angle
120.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni
Cu
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
0.2572
eV/atom
Corrected total energy
-26.6642
eV
Raw total energy
-26.6642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9804
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ni Cu

Computed at

2023-03-21 16:08:05.334935

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: agm005462883).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005462883
data_agm005462883
_cell_length_a     4.62678
_cell_length_b     4.62678
_cell_length_c     4.62678
_cell_angle_alpha  104.16953
_cell_angle_beta   104.16953
_cell_angle_gamma  120.69157
_cell_volume       74.01714
_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 0.34549 0.15451 0.50000 1.00000
  Cu2 Cu 0.65451 0.84549 0.50000 1.00000
  Cu3 Cu 0.15451 0.65451 0.80902 1.00000
  Cu4 Cu 0.84549 0.34549 0.19098 1.00000
  Ni1 Ni 0.25000 0.25000 0.00000 1.00000
  Ni2 Ni 0.75000 0.75000 0.00000 1.00000
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