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Al3Si3Ni2

Alexandria ALEX

Alex-ID: agm005499720 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Al3Si3Ni2
Alex-ID
agm005499720
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
109.45
ų
Cell a
6.3783
Å
Cell b
6.3783
Å
Cell c
3.1065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Si3Ni2
Al
3.00 · 37.5%
Si
3.00 · 37.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
-0.1602
eV/atom
Corrected total energy
-40.3551
eV
Raw total energy
-40.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

AlSiNi Al3Ni Si

Computed at

2023-03-18 07:57:11.222603

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: agm005499720).

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 agm005499720
data_agm005499720
_cell_length_a     6.37830
_cell_length_b     6.37830
_cell_length_c     3.10645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.44750
_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 0.38573 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.38573 0.50000 1.00000
  Al3 Al 0.61427 0.61427 0.50000 1.00000
  Si1 Si 0.75933 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.75933 0.00000 1.00000
  Si3 Si 0.24067 0.24067 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
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