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Cu5NiAu6

Alexandria ALEX

Alex-ID: agm003676653 · Space group: C2/m (#12)

Basic Information

Formula
Cu5NiAu6
Alex-ID
agm003676653
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.12
ų
Cell a
4.9591
Å
Cell b
8.7767
Å
Cell c
6.1330
Å
α angle
44.31
°
β angle
82.23
°
γ angle
79.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5NiAu6
Cu
5.00 · 41.7%
Ni
1.00 · 8.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-45.3604
eV
Raw total energy
-45.3604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Cu2Au5 Cu Ni

Computed at

2022-04-10 01:38:29.155046

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: agm003676653).

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 agm003676653
data_agm003676653
_cell_length_a     4.95915
_cell_length_b     8.77666
_cell_length_c     6.13303
_cell_angle_alpha  44.31383
_cell_angle_beta   82.23203
_cell_angle_gamma  79.11147
_cell_volume       183.12287
_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 0.50000 0.16161 0.67677 1.00000
  Cu2 Cu 1.00000 0.32644 0.34713 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.67356 0.65287 1.00000
  Cu5 Cu 0.50000 0.83839 0.32323 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.74837 0.08403 0.33194 1.00000
  Au2 Au 0.25163 0.58403 0.33194 1.00000
  Au3 Au 0.24445 0.25241 0.00000 1.00000
  Au4 Au 0.75555 0.74759 1.00000 1.00000
  Au5 Au 0.74837 0.41597 0.66806 1.00000
  Au6 Au 0.25163 0.91597 0.66806 1.00000
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