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AlNi2

Alexandria ALEX

Alex-ID: agm005541334 · Space group: C2/m (#12)

Basic Information

Formula
AlNi2
Alex-ID
agm005541334
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.64
ų
Cell a
3.7075
Å
Cell b
4.2619
Å
Cell c
5.0193
Å
α angle
101.52
°
β angle
90.00
°
γ angle
115.78
°

Composition

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

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.5098
eV/atom
Corrected total energy
-33.6854
eV
Raw total energy
-33.6854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
3.4600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_48_spg8

Decomposition

Al5Ni11 Al3Ni5

Computed at

2023-05-28 09:15:58.882162

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: agm005541334).

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 agm005541334
data_agm005541334
_cell_length_a     3.70747
_cell_length_b     4.26190
_cell_length_c     5.01927
_cell_angle_alpha  101.51743
_cell_angle_beta   90.00000
_cell_angle_gamma  115.78246
_cell_volume       69.63606
_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 0.15555 0.31110 0.80859 1.00000
  Al2 Al 0.84445 0.68890 0.19141 1.00000
  Ni1 Ni 0.17226 0.34452 0.32120 1.00000
  Ni2 Ni 0.82774 0.65548 0.67880 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
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