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Cu2Ni5

Alexandria ALEX

Alex-ID: agm007807717 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu2Ni5
Alex-ID
agm007807717
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.01
ų
Cell a
12.5955
Å
Cell b
12.5955
Å
Cell c
12.5955
Å
α angle
168.60
°
β angle
168.60
°
γ angle
16.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni5
Cu
2.00 · 28.6%
Ni
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-37.0393
eV
Raw total energy
-37.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.6289
Total magnetisation
2.7570
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

Ni Cu

Computed at

2025-04-18 21:23:37

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: agm007807717).

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 agm007807717
data_agm007807717
_cell_length_a     12.59553
_cell_length_b     12.59553
_cell_length_c     12.59553
_cell_angle_alpha  168.60418
_cell_angle_beta   168.60418
_cell_angle_gamma  16.14291
_cell_volume       78.00797
_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 0.28751 0.28751 0.00000 1.00000
  Cu2 Cu 0.71249 0.71249 0.00000 1.00000
  Ni1 Ni 0.13955 0.13955 0.00000 1.00000
  Ni2 Ni 0.57018 0.57018 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.42982 0.42982 0.00000 1.00000
  Ni5 Ni 0.86045 0.86045 0.00000 1.00000
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