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Al2Ni

Alexandria ALEX

Alex-ID: agm005484591 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Al2Ni
Alex-ID
agm005484591
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
85.49
ų
Cell a
11.3335
Å
Cell b
11.3335
Å
Cell c
11.3335
Å
α angle
165.98
°
β angle
165.98
°
γ angle
19.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ni
Al
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-28.8388
eV
Raw total energy
-28.8388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
2.4491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Al3Ni Al3Ni2

Computed at

2023-03-18 04:14:28.565263

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: agm005484591).

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 agm005484591
data_agm005484591
_cell_length_a     11.33353
_cell_length_b     11.33353
_cell_length_c     11.33353
_cell_angle_alpha  165.97522
_cell_angle_beta   165.97522
_cell_angle_gamma  19.88420
_cell_volume       85.48743
_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 0.57015 0.57015 0.00000 1.00000
  Al2 Al 0.17985 0.67985 0.50000 1.00000
  Al3 Al 0.42985 0.42985 0.00000 1.00000
  Al4 Al 0.32015 0.82015 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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