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Cu6NiAu2

Alexandria ALEX

Alex-ID: agm005673758 · Space group: Immm (#71)

Basic Information

Formula
Cu6NiAu2
Alex-ID
agm005673758
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.11
ų
Cell a
2.6553
Å
Cell b
7.2046
Å
Cell c
7.4935
Å
α angle
118.73
°
β angle
100.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6NiAu2
Cu
6.00 · 66.7%
Ni
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
0.1468
eV/atom
Corrected total energy
-35.9772
eV
Raw total energy
-35.9772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.8774
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Cu2Au5 Cu Ni

Computed at

2023-07-08 22:35:21.623176

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: agm005673758).

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 agm005673758
data_agm005673758
_cell_length_a     2.65531
_cell_length_b     7.20456
_cell_length_c     7.49355
_cell_angle_alpha  118.73229
_cell_angle_beta   100.19959
_cell_angle_gamma  90.00000
_cell_volume       123.11399
_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 0.33197 0.49924 0.66394 1.00000
  Cu2 Cu 0.66803 0.50076 0.33606 1.00000
  Cu3 Cu 0.66803 0.83530 0.33606 1.00000
  Cu4 Cu 0.50000 0.19153 1.00000 1.00000
  Cu5 Cu 0.50000 0.80847 0.00000 1.00000
  Cu6 Cu 0.33197 0.16470 0.66394 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.15031 0.15033 0.30065 1.00000
  Au2 Au 0.84969 0.84967 0.69935 1.00000
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