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HEAS Data Platform · Materials Science Database

Al6Cu8Ni

Alexandria ALEX

Alex-ID: agm072390437 · Space group: P-1 (#2)

Basic Information

Formula
Al6Cu8Ni
Alex-ID
agm072390437
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.73
ų
Cell a
5.9949
Å
Cell b
6.0171
Å
Cell c
6.8238
Å
α angle
115.56
°
β angle
115.29
°
γ angle
90.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Cu8Ni
Al
6.00 · 40.0%
Cu
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.1708
eV/atom
Corrected total energy
-64.0992
eV
Raw total energy
-64.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
4.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_84_spg148

Decomposition

Al4Cu9 Al3Ni2 Al9Cu13

Computed at

2024-10-05 03:49:16.225982

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: agm072390437).

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 agm072390437
data_agm072390437
_cell_length_a     5.99492
_cell_length_b     6.01710
_cell_length_c     6.82378
_cell_angle_alpha  115.56337
_cell_angle_beta   115.29483
_cell_angle_gamma  90.80282
_cell_volume       194.73232
_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
  Al1 Al 0.96333 0.05259 0.31013 1.00000
  Al2 Al 0.25568 0.54650 0.68275 1.00000
  Al3 Al 0.46043 0.13816 0.69446 1.00000
  Al4 Al 0.03667 0.94741 0.68987 1.00000
  Al5 Al 0.74432 0.45350 0.31725 1.00000
  Al6 Al 0.53957 0.86184 0.30554 1.00000
  Cu1 Cu 0.63388 0.73704 0.65857 1.00000
  Cu2 Cu 0.36612 0.26296 0.34143 1.00000
  Cu3 Cu 0.90908 0.21088 0.01173 1.00000
  Cu4 Cu 0.70615 0.59944 0.99644 1.00000
  Cu5 Cu 0.16289 0.67707 0.34468 1.00000
  Cu6 Cu 0.09092 0.78912 0.98827 1.00000
  Cu7 Cu 0.29385 0.40056 0.00356 1.00000
  Cu8 Cu 0.83711 0.32293 0.65532 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
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