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HEAS Data Platform · Materials Science Database

Cu2Ni5

Alexandria ALEX

Alex-ID: agm010036672 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ni5
Alex-ID
agm010036672
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.86
ų
Cell a
4.3441
Å
Cell b
4.3441
Å
Cell c
7.5156
Å
α angle
84.37
°
β angle
95.63
°
γ angle
146.50
°

Composition

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

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-36.9298
eV
Raw total energy
-36.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.5525
Total magnetisation
2.5977
μB

Additional Information

Prototype ID

A2B5_218_spg12

Decomposition

Ni Cu

Computed at

2025-05-07 16:53:56

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: agm010036672).

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 agm010036672
data_agm010036672
_cell_length_a     4.34413
_cell_length_b     4.34413
_cell_length_c     7.51563
_cell_angle_alpha  84.36659
_cell_angle_beta   95.63341
_cell_angle_gamma  146.50415
_cell_volume       77.86100
_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 0.71523 0.28477 0.85500 1.00000
  Cu2 Cu 0.28477 0.71523 0.14500 1.00000
  Ni1 Ni 0.56846 0.43154 0.28704 1.00000
  Ni2 Ni 0.43154 0.56846 0.71296 1.00000
  Ni3 Ni 0.85682 0.14318 0.43321 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.14318 0.85682 0.56679 1.00000
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