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Cu4Ni

Alexandria ALEX

Alex-ID: agm048720476 · Space group: P-1 (#2)

Basic Information

Formula
Cu4Ni
Alex-ID
agm048720476
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.48
ų
Cell a
4.4079
Å
Cell b
4.4160
Å
Cell c
6.7390
Å
α angle
70.57
°
β angle
70.66
°
γ angle
80.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ni
Cu
8.00 · 80.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-44.2841
eV
Raw total energy
-44.2841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.8250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1727_spg12

Decomposition

Ni Cu

Computed at

2025-02-07 11:15:35

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: agm048720476).

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 agm048720476
data_agm048720476
_cell_length_a     4.40790
_cell_length_b     4.41597
_cell_length_c     6.73904
_cell_angle_alpha  70.56627
_cell_angle_beta   70.66313
_cell_angle_gamma  80.34360
_cell_volume       116.48008
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.10319 0.49938 0.29897 1.00000
  Cu3 Cu 0.89681 0.50062 0.70103 1.00000
  Cu4 Cu 0.80077 0.00013 0.40009 1.00000
  Cu5 Cu 0.19923 0.99987 0.59991 1.00000
  Cu6 Cu 0.69785 0.50220 0.10003 1.00000
  Cu7 Cu 0.30215 0.49780 0.89997 1.00000
  Cu8 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.40193 0.99971 0.19777 1.00000
  Ni2 Ni 0.59807 0.00029 0.80223 1.00000
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