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Al5CuNi2

Alexandria ALEX

Alex-ID: agm005491994 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Al5CuNi2
Alex-ID
agm005491994
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.97
ų
Cell a
6.4930
Å
Cell b
6.4930
Å
Cell c
6.4930
Å
α angle
154.55
°
β angle
104.85
°
γ angle
80.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5CuNi2
Al
5.00 · 62.5%
Cu
1.00 · 12.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2291
eV/atom
Formation energy
-0.2102
eV/atom
Corrected total energy
-36.1369
eV
Raw total energy
-36.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
2.1739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Al2Cu Al3Ni2

Computed at

2023-03-18 08:04:11.563989

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: agm005491994).

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 agm005491994
data_agm005491994
_cell_length_a     6.49297
_cell_length_b     6.49297
_cell_length_c     6.49297
_cell_angle_alpha  154.55045
_cell_angle_beta   104.85124
_cell_angle_gamma  80.83522
_cell_volume       111.96958
_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 0.00000 0.50000 1.00000
  Al2 Al 0.87225 0.63571 0.23653 1.00000
  Al3 Al 0.12775 0.36429 0.76347 1.00000
  Al4 Al 0.39918 0.63571 0.76347 1.00000
  Al5 Al 0.60082 0.36429 0.23653 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.74243 0.24243 0.50000 1.00000
  Ni2 Ni 0.25757 0.75757 0.50000 1.00000
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