Navigation

HEAS Data Platform · Materials Science Database

Al3CuNi2

Alexandria ALEX

Alex-ID: agm014367650 · Space group: Imma (#74)

Basic Information

Formula
Al3CuNi2
Alex-ID
agm014367650
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
149.30
ų
Cell a
7.1502
Å
Cell b
7.1502
Å
Cell c
7.1502
Å
α angle
146.51
°
β angle
131.68
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3CuNi2
Al
6.00 · 50.0%
Cu
2.00 · 16.7%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.5063
eV/atom
Corrected total energy
-60.0048
eV
Raw total energy
-60.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
4.4268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Al4Ni3 AlCu3

Computed at

2024-12-25 16:27:35

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: agm014367650).

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 agm014367650
data_agm014367650
_cell_length_a     7.15018
_cell_length_b     7.15018
_cell_length_c     7.15018
_cell_angle_alpha  146.50572
_cell_angle_beta   131.67673
_cell_angle_gamma  60.07487
_cell_volume       149.29586
_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 0.17436 0.66414 0.51022 1.00000
  Al2 Al 0.34609 0.33586 0.01022 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Al4 Al 0.82564 0.33586 0.48978 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Al6 Al 0.65391 0.66414 0.98978 1.00000
  Cu1 Cu 0.08150 0.83150 0.25000 1.00000
  Cu2 Cu 0.91850 0.16850 0.75000 1.00000
  Ni1 Ni 0.41642 0.16642 0.25000 1.00000
  Ni2 Ni 0.75273 0.50273 0.25000 1.00000
  Ni3 Ni 0.58358 0.83358 0.75000 1.00000
  Ni4 Ni 0.24727 0.49727 0.75000 1.00000
Get direct link