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Al(Cu3Ni4)2

Alexandria ALEX

Alex-ID: agm072928474 · Space group: P-1 (#2)

Basic Information

Formula
Al(Cu3Ni4)2
Alex-ID
agm072928474
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.33
ų
Cell a
5.6484
Å
Cell b
5.6329
Å
Cell c
6.1736
Å
α angle
111.41
°
β angle
111.25
°
γ angle
84.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Cu3Ni4)2
Al
1.00 · 6.7%
Cu
6.00 · 40.0%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-75.8104
eV
Raw total energy
-75.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8263
Total magnetisation
0.9441
μB

Additional Information

Prototype ID

AB6C8_68_spg148

Decomposition

AlNi3 Ni Cu

Computed at

2024-10-05 06:14:33.091858

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: agm072928474).

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 agm072928474
data_agm072928474
_cell_length_a     5.64838
_cell_length_b     5.63288
_cell_length_c     6.17360
_cell_angle_alpha  111.40550
_cell_angle_beta   111.24874
_cell_angle_gamma  84.23167
_cell_volume       170.32742
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.23571 0.56792 0.59630 1.00000
  Cu2 Cu 0.97149 0.63419 0.19961 1.00000
  Cu3 Cu 0.89818 0.90093 0.60040 1.00000
  Cu4 Cu 0.76429 0.43208 0.40370 1.00000
  Cu5 Cu 0.02851 0.36581 0.80039 1.00000
  Cu6 Cu 0.10182 0.09907 0.39960 1.00000
  Ni1 Ni 0.30060 0.29457 0.19642 1.00000
  Ni2 Ni 0.69940 0.70543 0.80358 1.00000
  Ni3 Ni 0.62830 0.96669 0.19686 1.00000
  Ni4 Ni 0.16815 0.83492 0.99827 1.00000
  Ni5 Ni 0.43574 0.76809 0.39957 1.00000
  Ni6 Ni 0.37170 0.03331 0.80314 1.00000
  Ni7 Ni 0.83185 0.16508 0.00173 1.00000
  Ni8 Ni 0.56426 0.23191 0.60043 1.00000
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