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Al5Ni4

Alexandria ALEX

Alex-ID: agm005502576 · Space group: I4/mmm (#139)

Basic Information

Formula
Al5Ni4
Alex-ID
agm005502576
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.44
ų
Cell a
5.8023
Å
Cell b
5.8023
Å
Cell c
5.8023
Å
α angle
96.33
°
β angle
96.33
°
γ angle
141.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Ni4
Al
5.00 · 55.6%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
-0.3600
eV/atom
Corrected total energy
-45.1032
eV
Raw total energy
-45.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Al4Ni3 AlNi

Computed at

2023-03-19 11:43:56.791679

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: agm005502576).

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 agm005502576
data_agm005502576
_cell_length_a     5.80228
_cell_length_b     5.80228
_cell_length_c     5.80228
_cell_angle_alpha  96.33319
_cell_angle_beta   96.33319
_cell_angle_gamma  141.20382
_cell_volume       115.44423
_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
  Al2 Al 0.67269 0.32731 0.00000 1.00000
  Al3 Al 0.32731 0.67269 0.00000 1.00000
  Al4 Al 0.32731 0.32731 0.65461 1.00000
  Al5 Al 0.67269 0.67269 0.34539 1.00000
  Ni1 Ni 0.67665 0.00000 0.67665 1.00000
  Ni2 Ni 0.32335 0.00000 0.32335 1.00000
  Ni3 Ni 0.00000 0.32335 0.32335 1.00000
  Ni4 Ni 0.00000 0.67665 0.67665 1.00000
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