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Cu4Ni3

Alexandria ALEX

Alex-ID: agm010142836 · Space group: R3 (#146)

Basic Information

Formula
Cu4Ni3
Alex-ID
agm010142836
Elements
2
Sites
7
Space group
R3 (#146)
Crystal system
trigonal
Volume
79.71
ų
Cell a
4.3737
Å
Cell b
4.3737
Å
Cell c
4.3737
Å
α angle
99.58
°
β angle
99.58
°
γ angle
99.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ni3
Cu
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
0.0608
eV/atom
Corrected total energy
-33.5659
eV
Raw total energy
-33.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.9349
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A3B4_18_spg146

Decomposition

Ni Cu

Computed at

2025-05-25 21:02:07

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: agm010142836).

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 agm010142836
data_agm010142836
_cell_length_a     4.37373
_cell_length_b     4.37373
_cell_length_c     4.37373
_cell_angle_alpha  99.58462
_cell_angle_beta   99.58462
_cell_angle_gamma  99.58462
_cell_volume       79.70802
_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 0.28356 0.57134 0.71374 1.00000
  Cu2 Cu 0.57134 0.71374 0.28356 1.00000
  Cu3 Cu 0.71374 0.28356 0.57134 1.00000
  Cu4 Cu 0.86039 0.86039 0.86039 1.00000
  Ni1 Ni 0.99966 0.42571 0.14556 1.00000
  Ni2 Ni 0.14556 0.99966 0.42571 1.00000
  Ni3 Ni 0.42571 0.14556 0.99966 1.00000
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