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AlSi2Ni5

Alexandria ALEX

Alex-ID: agm005491938 · Space group: Immm (#71)

Basic Information

Formula
AlSi2Ni5
Alex-ID
agm005491938
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.24
ų
Cell a
6.1791
Å
Cell b
6.1791
Å
Cell c
6.1791
Å
α angle
154.85
°
β angle
109.68
°
γ angle
76.00
°

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
0.1536
eV/atom
Formation energy
-0.4221
eV/atom
Corrected total energy
-46.8878
eV
Raw total energy
-46.8878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_196_spg71

Decomposition

SiNi2 AlNi

Computed at

2023-03-18 08:18:34.777022

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: agm005491938).

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 agm005491938
data_agm005491938
_cell_length_a     6.17912
_cell_length_b     6.17912
_cell_length_c     6.17912
_cell_angle_alpha  154.84942
_cell_angle_beta   109.67997
_cell_angle_gamma  75.99774
_cell_volume       93.23947
_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 0.73198 0.23198 0.50000 1.00000
  Si2 Si 0.26802 0.76802 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.87355 0.63152 0.24203 1.00000
  Ni3 Ni 0.12645 0.36848 0.75797 1.00000
  Ni4 Ni 0.38949 0.63152 0.75797 1.00000
  Ni5 Ni 0.61051 0.36848 0.24203 1.00000
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