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AlNi2

Alexandria ALEX

Alex-ID: agm005484699 · Space group: Cm (#8)

Basic Information

Formula
AlNi2
Alex-ID
agm005484699
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.76
ų
Cell a
4.7780
Å
Cell b
4.7780
Å
Cell c
5.8997
Å
α angle
77.54
°
β angle
77.54
°
γ angle
32.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNi2
Al
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-32.9656
eV
Raw total energy
-32.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
5.2335
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Al5Ni11 Al3Ni5

Computed at

2023-03-18 04:57:39.101298

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: agm005484699).

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 agm005484699
data_agm005484699
_cell_length_a     4.77796
_cell_length_b     4.77796
_cell_length_c     5.89967
_cell_angle_alpha  77.54047
_cell_angle_beta   77.54047
_cell_angle_gamma  32.62668
_cell_volume       70.75740
_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 0.98865 0.98865 0.01567 1.00000
  Al2 Al 0.68589 0.68589 0.64169 1.00000
  Ni1 Ni 0.33360 0.33360 0.32572 1.00000
  Ni2 Ni 0.39732 0.39732 0.72934 1.00000
  Ni3 Ni 0.05276 0.05276 0.39950 1.00000
  Ni4 Ni 0.70845 0.70845 0.05474 1.00000
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