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AlCuNi6

Alexandria ALEX

Alex-ID: agm005491998 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlCuNi6
Alex-ID
agm005491998
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
102.51
ų
Cell a
3.2929
Å
Cell b
3.2929
Å
Cell c
9.4538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuNi6
Al
1.00 · 12.5%
Cu
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4659
eV/atom
Formation energy
0.2517
eV/atom
Corrected total energy
-40.5953
eV
Raw total energy
-40.5953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6326
Total magnetisation
2.2265
μB

Additional Information

Prototype ID

ABC6_111_spg123

Decomposition

AlNi3 Ni Cu

Computed at

2023-03-18 08:12:03.792173

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: agm005491998).

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 agm005491998
data_agm005491998
_cell_length_a     3.29292
_cell_length_b     3.29292
_cell_length_c     9.45377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.51046
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.12193 1.00000
  Ni2 Ni 0.50000 0.50000 0.87807 1.00000
  Ni3 Ni 0.00000 0.50000 0.30723 1.00000
  Ni4 Ni 0.50000 0.00000 0.30723 1.00000
  Ni5 Ni 0.00000 0.50000 0.69277 1.00000
  Ni6 Ni 0.50000 0.00000 0.69277 1.00000
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