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AlSi2Ni5

Alexandria ALEX

Alex-ID: agm005491944 · Space group: I4/mmm (#139)

Basic Information

Formula
AlSi2Ni5
Alex-ID
agm005491944
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.45
ų
Cell a
6.7907
Å
Cell b
6.7907
Å
Cell c
6.7907
Å
α angle
147.42
°
β angle
147.42
°
γ angle
46.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSi2Ni5
Al
1.00 · 12.5%
Si
2.00 · 25.0%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.4725
eV/atom
Corrected total energy
-47.2912
eV
Raw total energy
-47.2912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

SiNi2 AlNi

Computed at

2023-03-18 08:19:45.727127

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: agm005491944).

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 agm005491944
data_agm005491944
_cell_length_a     6.79069
_cell_length_b     6.79069
_cell_length_c     6.79069
_cell_angle_alpha  147.42295
_cell_angle_beta   147.42295
_cell_angle_gamma  46.73794
_cell_volume       90.45187
_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 0.00000 1.00000
  Si1 Si 0.25527 0.25527 0.00000 1.00000
  Si2 Si 0.74473 0.74473 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.13943 0.63943 0.50000 1.00000
  Ni3 Ni 0.63943 0.13943 0.50000 1.00000
  Ni4 Ni 0.86057 0.36057 0.50000 1.00000
  Ni5 Ni 0.36057 0.86057 0.50000 1.00000
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