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Al3Ni

Alexandria ALEX

Alex-ID: agm005491952 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Al3Ni
Alex-ID
agm005491952
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.62
ų
Cell a
8.1894
Å
Cell b
8.1894
Å
Cell c
8.1894
Å
α angle
152.92
°
β angle
152.92
°
γ angle
38.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ni
Al
6.00 · 75.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-35.8834
eV
Raw total energy
-35.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1094
eV
DOS at Fermi level
3.4472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Al3Ni

Computed at

2023-03-18 07:56:46.095289

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: agm005491952).

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 agm005491952
data_agm005491952
_cell_length_a     8.18942
_cell_length_b     8.18942
_cell_length_c     8.18942
_cell_angle_alpha  152.92178
_cell_angle_beta   152.92178
_cell_angle_gamma  38.66870
_cell_volume       113.61740
_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 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.25000 0.75000 0.50000 1.00000
  Al5 Al 0.87633 0.87633 0.00000 1.00000
  Al6 Al 0.12367 0.12367 0.00000 1.00000
  Ni1 Ni 0.62866 0.62866 0.00000 1.00000
  Ni2 Ni 0.37134 0.37134 0.00000 1.00000
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