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HEAS Data Platform · Materials Science Database

Al2CuNi5

Alexandria ALEX

Alex-ID: agm005492000 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Al2CuNi5
Alex-ID
agm005492000
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
94.35
ų
Cell a
6.2557
Å
Cell b
6.2557
Å
Cell c
6.2557
Å
α angle
156.07
°
β angle
105.71
°
γ angle
79.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuNi5
Al
2.00 · 25.0%
Cu
1.00 · 12.5%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.2376
eV/atom
Corrected total energy
-42.4716
eV
Raw total energy
-42.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.8096
Total magnetisation
0.4776
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Al5Ni11 AlNi3 Cu

Computed at

2023-03-18 07:52:13.713879

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: agm005492000).

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 agm005492000
data_agm005492000
_cell_length_a     6.25569
_cell_length_b     6.25569
_cell_length_c     6.25569
_cell_angle_alpha  156.07042
_cell_angle_beta   105.71397
_cell_angle_gamma  79.34588
_cell_volume       94.34695
_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 0.75285 0.25285 0.50000 1.00000
  Al2 Al 0.24715 0.74715 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.85693 0.62820 0.22872 1.00000
  Ni3 Ni 0.14307 0.37180 0.77128 1.00000
  Ni4 Ni 0.39948 0.62820 0.77128 1.00000
  Ni5 Ni 0.60052 0.37180 0.22872 1.00000
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