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HEAS Data Platform · Materials Science Database

Cu9Ni2

Alexandria ALEX

Alex-ID: agm013044484 · Space group: P-1 (#2)

Basic Information

Formula
Cu9Ni2
Alex-ID
agm013044484
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.32
ų
Cell a
4.4237
Å
Cell b
4.4229
Å
Cell c
6.6931
Å
α angle
96.61
°
β angle
89.41
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu9Ni2
Cu
9.00 · 81.8%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-48.3990
eV
Raw total energy
-48.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_72_spg2

Decomposition

Ni Cu

Computed at

2025-03-29 17:15:42

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: agm013044484).

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 agm013044484
data_agm013044484
_cell_length_a     4.42366
_cell_length_b     4.42286
_cell_length_c     6.69314
_cell_angle_alpha  96.60569
_cell_angle_beta   89.41179
_cell_angle_gamma  99.43036
_cell_volume       128.32065
_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 0.36372 0.67849 0.72493 1.00000
  Cu2 Cu 0.09091 0.04628 0.18344 1.00000
  Cu3 Cu 0.63628 0.32151 0.27507 1.00000
  Cu4 Cu 0.90909 0.95372 0.81656 1.00000
  Cu5 Cu 0.27346 0.13760 0.54439 1.00000
  Cu6 Cu 0.72654 0.86240 0.45561 1.00000
  Cu7 Cu 0.45677 0.22712 0.90770 1.00000
  Cu8 Cu 0.00000 0.50000 0.00000 1.00000
  Cu9 Cu 0.54323 0.77288 0.09230 1.00000
  Ni1 Ni 0.82158 0.40982 0.63550 1.00000
  Ni2 Ni 0.17842 0.59018 0.36450 1.00000
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