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HEAS Data Platform · Materials Science Database

AlSi5Ni3

Alexandria ALEX

Alex-ID: agm048405017 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
AlSi5Ni3
Alex-ID
agm048405017
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.46
ų
Cell a
6.6552
Å
Cell b
6.6552
Å
Cell c
7.6966
Å
α angle
73.17
°
β angle
106.83
°
γ angle
131.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSi5Ni3
Al
2.00 · 11.1%
Si
10.00 · 55.6%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4244
eV/atom
Corrected total energy
-104.0640
eV
Raw total energy
-104.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
2.6441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_356_spg15

Decomposition

AlSi5Ni3

Computed at

2025-02-06 20:46:00

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: agm048405017).

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 agm048405017
data_agm048405017
_cell_length_a     6.65525
_cell_length_b     6.65525
_cell_length_c     7.69664
_cell_angle_alpha  73.16992
_cell_angle_beta   106.83008
_cell_angle_gamma  131.12488
_cell_volume       243.46175
_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 0.74390 0.74390 0.25000 1.00000
  Al2 Al 0.25610 0.25610 0.75000 1.00000
  Si1 Si 0.24617 0.24617 0.25000 1.00000
  Si2 Si 0.57930 0.90986 0.41500 1.00000
  Si3 Si 0.91577 0.58270 0.58089 1.00000
  Si4 Si 0.42070 0.09014 0.58500 1.00000
  Si5 Si 0.58270 0.91577 0.91911 1.00000
  Si6 Si 0.75383 0.75383 0.75000 1.00000
  Si7 Si 0.09014 0.42070 0.91500 1.00000
  Si8 Si 0.90986 0.57930 0.08500 1.00000
  Si9 Si 0.41730 0.08423 0.08089 1.00000
  Si10 Si 0.08423 0.41730 0.41911 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.68015 0.33878 0.83521 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.31985 0.66122 0.16479 1.00000
  Ni5 Ni 0.66122 0.31985 0.33521 1.00000
  Ni6 Ni 0.33878 0.68015 0.66479 1.00000
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