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Al5Ni

Alexandria ALEX

Alex-ID: agm002251997 · Space group: I4/mcm (#140)

Basic Information

Formula
Al5Ni
Alex-ID
agm002251997
Elements
2
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
190.00
ų
Cell a
6.2182
Å
Cell b
6.2182
Å
Cell c
6.5756
Å
α angle
118.07
°
β angle
118.07
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Ni
Ni
2.00 · 16.7%
Al
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-52.0550
eV
Raw total energy
-52.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.5459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_36_spg140

Decomposition

Al3Ni Al

Computed at

2019-01-04 17:55:21

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: agm002251997).

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 agm002251997
data_agm002251997
_cell_length_a     6.21823
_cell_length_b     6.21823
_cell_length_c     6.57565
_cell_angle_alpha  118.06557
_cell_angle_beta   118.06556
_cell_angle_gamma  89.85429
_cell_volume       189.99845
_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
  Ni1 Ni 0.24989 0.25011 0.50000 1.00000
  Ni2 Ni 0.75010 0.74990 0.50000 1.00000
  Al1 Al 0.99999 0.00001 1.00000 1.00000
  Al2 Al 0.49999 0.50001 0.00000 1.00000
  Al3 Al 0.29781 0.79782 0.28747 1.00000
  Al4 Al 0.48935 0.29748 0.28690 1.00000
  Al5 Al 0.79747 0.98936 0.28690 1.00000
  Al6 Al 0.51064 0.70253 0.71310 1.00000
  Al7 Al 0.20252 0.01065 0.71310 1.00000
  Al8 Al 0.01037 0.51038 0.71384 1.00000
  Al9 Al 0.70218 0.20219 0.71253 1.00000
  Al10 Al 0.98962 0.48963 0.28616 1.00000
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