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Al2Si2Ni

Alexandria ALEX

Alex-ID: agm005507250 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Al2Si2Ni
Alex-ID
agm005507250
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
169.75
ų
Cell a
3.5722
Å
Cell b
3.5722
Å
Cell c
13.3029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Si2Ni
Al
4.00 · 40.0%
Si
4.00 · 40.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4402
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-46.9611
eV
Raw total energy
-46.9611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1017_spg129

Decomposition

AlSiNi Al3Ni Si

Computed at

2023-03-19 16:26:06.668208

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: agm005507250).

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 agm005507250
data_agm005507250
_cell_length_a     3.57218
_cell_length_b     3.57218
_cell_length_c     13.30290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.75139
_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 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.85272 1.00000
  Al4 Al 0.00000 0.50000 0.14728 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.66718 1.00000
  Si4 Si 0.00000 0.50000 0.33282 1.00000
  Ni1 Ni 0.50000 0.00000 0.37387 1.00000
  Ni2 Ni 0.00000 0.50000 0.62613 1.00000
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