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AlSi5Ni2

Alexandria ALEX

Alex-ID: agm005491980 · Space group: I4/mmm (#139)

Basic Information

Formula
AlSi5Ni2
Alex-ID
agm005491980
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.93
ų
Cell a
7.4690
Å
Cell b
7.4690
Å
Cell c
7.4690
Å
α angle
149.84
°
β angle
149.84
°
γ angle
43.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSi5Ni2
Al
1.00 · 12.5%
Si
5.00 · 62.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-42.5323
eV
Raw total energy
-42.5323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

AlSi3Ni2 Si

Computed at

2023-03-18 08:19:41.184253

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: agm005491980).

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 agm005491980
data_agm005491980
_cell_length_a     7.46902
_cell_length_b     7.46902
_cell_length_c     7.46902
_cell_angle_alpha  149.83570
_cell_angle_beta   149.83570
_cell_angle_gamma  43.18264
_cell_volume       104.92599
_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 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.14094 0.64094 0.50000 1.00000
  Si3 Si 0.64094 0.14094 0.50000 1.00000
  Si4 Si 0.85906 0.35906 0.50000 1.00000
  Si5 Si 0.35906 0.85906 0.50000 1.00000
  Ni1 Ni 0.24828 0.24828 0.00000 1.00000
  Ni2 Ni 0.75172 0.75172 0.00000 1.00000
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