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Cu4NiAu7

Alexandria ALEX

Alex-ID: agm003666497 · Space group: C2/m (#12)

Basic Information

Formula
Cu4NiAu7
Alex-ID
agm003666497
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.21
ų
Cell a
4.7651
Å
Cell b
8.1218
Å
Cell c
6.1048
Å
α angle
79.09
°
β angle
67.03
°
γ angle
72.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4NiAu7
Cu
4.00 · 33.3%
Ni
1.00 · 8.3%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2440
eV/atom
Formation energy
0.2081
eV/atom
Corrected total energy
-42.8684
eV
Raw total energy
-42.8684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.2586
Total magnetisation
0.4720
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Cu2Au5 Cu Ni

Computed at

2022-04-20 13:01:25.996770

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: agm003666497).

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 agm003666497
data_agm003666497
_cell_length_a     4.76514
_cell_length_b     8.12183
_cell_length_c     6.10482
_cell_angle_alpha  79.08883
_cell_angle_beta   67.02826
_cell_angle_gamma  72.94114
_cell_volume       207.20773
_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 0.56768 0.22472 0.63992 1.00000
  Cu2 Cu 0.43232 0.77528 0.36008 1.00000
  Cu3 Cu 0.71524 0.67322 0.89630 1.00000
  Cu4 Cu 0.28476 0.32678 0.10370 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.79187 0.89922 0.51705 1.00000
  Au2 Au 0.20813 0.10078 0.48295 1.00000
  Au3 Au 0.07835 0.67120 0.17209 1.00000
  Au4 Au 0.92165 0.32880 0.82791 1.00000
  Au5 Au 0.35868 0.55652 0.72613 1.00000
  Au6 Au 0.50000 0.00000 0.00000 1.00000
  Au7 Au 0.64132 0.44348 0.27387 1.00000
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