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Al2Cu3Ni

Alexandria ALEX

Alex-ID: agm005513005 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Al2Cu3Ni
Alex-ID
agm005513005
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
155.49
ų
Cell a
4.8174
Å
Cell b
4.8174
Å
Cell c
7.7370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu3Ni
Ni
2.00 · 16.7%
Al
4.00 · 33.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-0.1019
eV/atom
Corrected total energy
-52.7321
eV
Raw total energy
-52.7321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
4.5673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

AlCu3 AlNi

Computed at

2023-05-08 17:47:48

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: agm005513005).

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 agm005513005
data_agm005513005
_cell_length_a     4.81745
_cell_length_b     4.81745
_cell_length_c     7.73700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00507
_cell_volume       155.49453
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.05641 1.00000
  Al2 Al 0.66667 0.33333 0.55641 1.00000
  Al3 Al 0.66667 0.33333 0.94359 1.00000
  Al4 Al 0.33333 0.66667 0.44359 1.00000
  Cu1 Cu 0.83005 0.66013 0.25000 1.00000
  Cu2 Cu 0.33987 0.16995 0.25000 1.00000
  Cu3 Cu 0.83008 0.16992 0.25000 1.00000
  Cu4 Cu 0.16995 0.33987 0.75000 1.00000
  Cu5 Cu 0.66013 0.83005 0.75000 1.00000
  Cu6 Cu 0.16992 0.83008 0.75000 1.00000
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