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CuNi3

Alexandria ALEX

Alex-ID: agm005491016 · Space group: Cmcm (#63)

Basic Information

Formula
CuNi3
Alex-ID
agm005491016
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
95.66
ų
Cell a
4.7731
Å
Cell b
4.7731
Å
Cell c
4.1993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi3
Cu
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
0.2650
eV/atom
Corrected total energy
-40.9029
eV
Raw total energy
-40.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.3774
Total magnetisation
3.3241
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Ni Cu

Computed at

2023-03-20 10:04:18.613461

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: agm005491016).

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 agm005491016
data_agm005491016
_cell_length_a     4.77308
_cell_length_b     4.77308
_cell_length_c     4.19927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.97057
_cell_volume       95.65548
_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 0.42324 0.57676 0.75000 1.00000
  Cu2 Cu 0.57676 0.42324 0.25000 1.00000
  Ni1 Ni 0.92182 0.07818 0.25000 1.00000
  Ni2 Ni 0.07818 0.92182 0.75000 1.00000
  Ni3 Ni 0.41493 0.92715 0.25000 1.00000
  Ni4 Ni 0.58507 0.07285 0.75000 1.00000
  Ni5 Ni 0.07285 0.58507 0.25000 1.00000
  Ni6 Ni 0.92715 0.41493 0.75000 1.00000
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