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Cu15(NiAu)2

Alexandria ALEX

Alex-ID: agm005550271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cu15(NiAu)2
Alex-ID
agm005550271
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.41
ų
Cell a
6.3307
Å
Cell b
6.3307
Å
Cell c
6.3307
Å
α angle
81.68
°
β angle
81.68
°
γ angle
81.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu15(NiAu)2
Cu
15.00 · 78.9%
Ni
2.00 · 10.5%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.1612
eV/atom
Corrected total energy
-77.4580
eV
Raw total energy
-77.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1415
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

Cu2Au5 Cu Ni

Computed at

2023-06-02 06:22:35.116493

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: agm005550271).

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 agm005550271
data_agm005550271
_cell_length_a     6.33070
_cell_length_b     6.33070
_cell_length_c     6.33070
_cell_angle_alpha  81.67510
_cell_angle_beta   81.67510
_cell_angle_gamma  81.67510
_cell_volume       246.40735
_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 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.29920 1.00000 0.70080 1.00000
  Cu5 Cu 0.70080 0.29920 0.00000 1.00000
  Cu6 Cu 0.00000 0.70080 0.29920 1.00000
  Cu7 Cu 0.29920 0.70080 1.00000 1.00000
  Cu8 Cu 1.00000 0.29920 0.70080 1.00000
  Cu9 Cu 0.70080 0.00000 0.29920 1.00000
  Cu10 Cu 0.35171 0.84614 0.35171 1.00000
  Cu11 Cu 0.35171 0.35171 0.84614 1.00000
  Cu12 Cu 0.84614 0.35171 0.35171 1.00000
  Cu13 Cu 0.64829 0.15386 0.64829 1.00000
  Cu14 Cu 0.64829 0.64829 0.15386 1.00000
  Cu15 Cu 0.15386 0.64829 0.64829 1.00000
  Ni1 Ni 0.90269 0.90269 0.90269 1.00000
  Ni2 Ni 0.09731 0.09731 0.09731 1.00000
  Au1 Au 0.67028 0.67028 0.67028 1.00000
  Au2 Au 0.32972 0.32972 0.32972 1.00000
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