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AlNi2

Alexandria ALEX

Alex-ID: agm033237183 · Space group: P-3m1 (#164)

Basic Information

Formula
AlNi2
Alex-ID
agm033237183
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
139.34
ų
Cell a
4.0285
Å
Cell b
4.0285
Å
Cell c
9.9143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNi2
Al
4.00 · 33.3%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-66.9541
eV
Raw total energy
-66.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8738_spg164

Decomposition

Al5Ni11 Al3Ni5

Computed at

2025-04-13 12:37:14

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: agm033237183).

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 agm033237183
data_agm033237183
_cell_length_a     4.02853
_cell_length_b     4.02853
_cell_length_c     9.91426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.34235
_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 0.50000 1.00000
  Al2 Al 0.33333 0.66667 0.17662 1.00000
  Al3 Al 0.66667 0.33333 0.82338 1.00000
  Al4 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.66688 1.00000
  Ni2 Ni 0.66667 0.33333 0.33312 1.00000
  Ni3 Ni 0.33333 0.66667 0.42136 1.00000
  Ni4 Ni 0.66667 0.33333 0.08073 1.00000
  Ni5 Ni 0.00000 0.00000 0.75167 1.00000
  Ni6 Ni 0.00000 0.00000 0.24833 1.00000
  Ni7 Ni 0.33333 0.66667 0.91927 1.00000
  Ni8 Ni 0.66667 0.33333 0.57864 1.00000
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