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HEAS Data Platform · Materials Science Database

Al5SiNi2

Alexandria ALEX

Alex-ID: agm005491600 · Space group: I4/mmm (#139)

Basic Information

Formula
Al5SiNi2
Alex-ID
agm005491600
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.64
ų
Cell a
7.9670
Å
Cell b
7.9670
Å
Cell c
7.9670
Å
α angle
151.81
°
β angle
151.81
°
γ angle
40.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5SiNi2
Al
5.00 · 62.5%
Si
1.00 · 12.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.2566
eV/atom
Corrected total energy
-37.7715
eV
Raw total energy
-37.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

AlSiNi Al3Ni Si

Computed at

2023-03-18 08:00:59.779778

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: agm005491600).

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 agm005491600
data_agm005491600
_cell_length_a     7.96705
_cell_length_b     7.96705
_cell_length_c     7.96705
_cell_angle_alpha  151.80826
_cell_angle_beta   151.80826
_cell_angle_gamma  40.29337
_cell_volume       112.63952
_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 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.14399 0.64399 0.50000 1.00000
  Al3 Al 0.64399 0.14399 0.50000 1.00000
  Al4 Al 0.85601 0.35601 0.50000 1.00000
  Al5 Al 0.35601 0.85601 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25089 0.25089 0.00000 1.00000
  Ni2 Ni 0.74911 0.74911 0.00000 1.00000
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