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AlCu2Ni

Alexandria ALEX

Alex-ID: agm005491990 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AlCu2Ni
Alex-ID
agm005491990
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
104.28
ų
Cell a
4.0403
Å
Cell b
4.0403
Å
Cell c
7.3557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu2Ni
Al
2.00 · 25.0%
Cu
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2995
eV/atom
Formation energy
-0.0270
eV/atom
Corrected total energy
-35.9143
eV
Raw total energy
-35.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

Cu AlNi

Computed at

2023-03-18 08:37:27.670824

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: agm005491990).

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 agm005491990
data_agm005491990
_cell_length_a     4.04026
_cell_length_b     4.04026
_cell_length_c     7.35566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.71600
_cell_volume       104.28122
_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 0.16327 0.83673 0.75000 1.00000
  Al2 Al 0.83673 0.16327 0.25000 1.00000
  Cu1 Cu 0.16897 0.83103 0.08298 1.00000
  Cu2 Cu 0.83103 0.16897 0.58298 1.00000
  Cu3 Cu 0.16897 0.83103 0.41702 1.00000
  Cu4 Cu 0.83103 0.16897 0.91702 1.00000
  Ni1 Ni 0.50312 0.49688 0.25000 1.00000
  Ni2 Ni 0.49688 0.50312 0.75000 1.00000
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