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AlSiNi3

Alexandria ALEX

Alex-ID: agm005518331 · Space group: Pm-3m (#221)

Basic Information

Formula
AlSiNi3
Alex-ID
agm005518331
Elements
3
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
175.97
ų
Cell a
5.6038
Å
Cell b
5.6038
Å
Cell c
5.6038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSiNi3
Ni
9.00 · 60.0%
Si
3.00 · 20.0%
Al
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.4675
eV/atom
Corrected total energy
-86.5731
eV
Raw total energy
-86.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_186_spg221

Decomposition

SiNi2 AlNi

Computed at

2023-06-24 06:45:05

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: agm005518331).

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 agm005518331
data_agm005518331
_cell_length_a     5.60381
_cell_length_b     5.60381
_cell_length_c     5.60381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.97426
_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
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.23387 0.23387 0.23387 1.00000
  Ni3 Ni 0.76613 0.76613 0.23387 1.00000
  Ni4 Ni 0.76613 0.23387 0.76613 1.00000
  Ni5 Ni 0.23387 0.76613 0.76613 1.00000
  Ni6 Ni 0.23387 0.23387 0.76613 1.00000
  Ni7 Ni 0.76613 0.76613 0.76613 1.00000
  Ni8 Ni 0.23387 0.76613 0.23387 1.00000
  Ni9 Ni 0.76613 0.23387 0.23387 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
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