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HEAS Data Platform · Materials Science Database

Al2Si5Ni

Alexandria ALEX

Alex-ID: agm005492136 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2Si5Ni
Alex-ID
agm005492136
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.53
ų
Cell a
7.6491
Å
Cell b
7.6491
Å
Cell c
7.6491
Å
α angle
149.71
°
β angle
149.71
°
γ angle
43.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Si5Ni
Al
2.00 · 25.0%
Si
5.00 · 62.5%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4069
eV/atom
Formation energy
0.2119
eV/atom
Corrected total energy
-38.6951
eV
Raw total energy
-38.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
2.7150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

AlSiNi Al3Ni Si

Computed at

2023-03-18 07:49:09.600634

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: agm005492136).

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 agm005492136
data_agm005492136
_cell_length_a     7.64907
_cell_length_b     7.64907
_cell_length_c     7.64907
_cell_angle_alpha  149.71190
_cell_angle_beta   149.71190
_cell_angle_gamma  43.36447
_cell_volume       113.53204
_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 0.25435 0.25435 0.00000 1.00000
  Al2 Al 0.74565 0.74565 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.11534 0.61534 0.50000 1.00000
  Si3 Si 0.61534 0.11534 0.50000 1.00000
  Si4 Si 0.88466 0.38466 0.50000 1.00000
  Si5 Si 0.38466 0.88466 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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