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HEAS Data Platform · Materials Science Database

Cu9Ni

Alexandria ALEX

Alex-ID: agm014456906 · Space group: P-1 (#2)

Basic Information

Formula
Cu9Ni
Alex-ID
agm014456906
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.81
ų
Cell a
4.4278
Å
Cell b
5.1014
Å
Cell c
5.7205
Å
α angle
77.15
°
β angle
74.90
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu9Ni
Cu
9.00 · 90.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-42.6558
eV
Raw total energy
-42.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_114_spg2

Decomposition

Ni Cu

Computed at

2024-11-10 11:54:14.194438

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: agm014456906).

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 agm014456906
data_agm014456906
_cell_length_a     4.42782
_cell_length_b     5.10135
_cell_length_c     5.72047
_cell_angle_alpha  77.15001
_cell_angle_beta   74.89931
_cell_angle_gamma  73.02826
_cell_volume       117.81015
_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 0.69960 0.80048 0.60294 1.00000
  Cu2 Cu 0.89702 0.60159 0.19998 1.00000
  Cu3 Cu 0.10298 0.39841 0.80002 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Cu5 Cu 0.30040 0.19952 0.39706 1.00000
  Cu6 Cu 0.30083 0.70090 0.39801 1.00000
  Cu7 Cu 0.90005 0.09939 0.19872 1.00000
  Cu8 Cu 0.69917 0.29910 0.60199 1.00000
  Cu9 Cu 0.09995 0.90061 0.80128 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
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