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Al2Cu4Ni

Alexandria ALEX

Alex-ID: agm005486027 · Space group: P3m1 (#156)

Basic Information

Formula
Al2Cu4Ni
Alex-ID
agm005486027
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
92.36
ų
Cell a
2.6467
Å
Cell b
2.6467
Å
Cell c
15.2242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu4Ni
Al
2.00 · 28.6%
Cu
4.00 · 57.1%
Ni
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3991
eV/atom
Formation energy
0.1292
eV/atom
Corrected total energy
-29.0105
eV
Raw total energy
-29.0105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.4578
Total magnetisation
0.4371
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

AlCu3 Cu AlNi

Computed at

2023-03-17 22:28:30.916408

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: agm005486027).

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 agm005486027
data_agm005486027
_cell_length_a     2.64667
_cell_length_b     2.64667
_cell_length_c     15.22421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.35609
_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 0.66667 0.33333 0.08235 1.00000
  Al2 Al 0.33333 0.66667 0.38526 1.00000
  Cu1 Cu 0.00000 0.00000 0.94444 1.00000
  Cu2 Cu 0.00000 0.00000 0.52201 1.00000
  Cu3 Cu 0.66667 0.33333 0.24797 1.00000
  Cu4 Cu 0.66667 0.33333 0.80845 1.00000
  Ni1 Ni 0.00000 0.00000 0.67752 1.00000
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