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Cu5Ni

Alexandria ALEX

Alex-ID: agm016568528 · Space group: C2/c (#15)

Basic Information

Formula
Cu5Ni
Alex-ID
agm016568528
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
140.24
ų
Cell a
6.7413
Å
Cell b
6.7413
Å
Cell c
4.4348
Å
α angle
89.49
°
β angle
89.49
°
γ angle
44.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Ni
Cu
10.00 · 83.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0564
eV/atom
Corrected total energy
-52.4909
eV
Raw total energy
-52.4909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.1479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1792_spg15

Decomposition

Ni Cu

Computed at

2024-11-10 11:55:22.649550

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: agm016568528).

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 agm016568528
data_agm016568528
_cell_length_a     6.74132
_cell_length_b     6.74132
_cell_length_c     4.43479
_cell_angle_alpha  89.48626
_cell_angle_beta   89.48626
_cell_angle_gamma  44.09646
_cell_volume       140.23942
_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 0.79202 0.54038 0.91497 1.00000
  Cu2 Cu 0.54038 0.79202 0.41497 1.00000
  Cu3 Cu 0.45962 0.20798 0.58503 1.00000
  Cu4 Cu 0.20798 0.45962 0.08503 1.00000
  Cu5 Cu 0.62610 0.37390 0.25000 1.00000
  Cu6 Cu 0.37390 0.62610 0.75000 1.00000
  Cu7 Cu 0.04127 0.28970 0.41895 1.00000
  Cu8 Cu 0.71030 0.95873 0.08105 1.00000
  Cu9 Cu 0.28970 0.04127 0.91895 1.00000
  Cu10 Cu 0.95873 0.71030 0.58105 1.00000
  Ni1 Ni 0.87748 0.12252 0.75000 1.00000
  Ni2 Ni 0.12252 0.87748 0.25000 1.00000
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