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HEAS Data Platform · Materials Science Database

Al5CuNi

Alexandria ALEX

Alex-ID: agm005486136 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Al5CuNi
Alex-ID
agm005486136
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.16
ų
Cell a
4.0110
Å
Cell b
4.0110
Å
Cell c
6.5989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5CuNi
Al
5.00 · 71.4%
Cu
1.00 · 14.3%
Ni
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-29.9548
eV
Raw total energy
-29.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1063
eV
DOS at Fermi level
2.5975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Al3Ni Al2Cu

Computed at

2023-03-17 22:25:49.800015

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: agm005486136).

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 agm005486136
data_agm005486136
_cell_length_a     4.01096
_cell_length_b     4.01096
_cell_length_c     6.59889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.16161
_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
  Al2 Al 0.00000 0.50000 0.29058 1.00000
  Al3 Al 0.50000 0.00000 0.29058 1.00000
  Al4 Al 0.00000 0.50000 0.70942 1.00000
  Al5 Al 0.50000 0.00000 0.70942 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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