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Al(Si4Ni)2

Alexandria ALEX

Alex-ID: agm005508575 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Al(Si4Ni)2
Alex-ID
agm005508575
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.82
ų
Cell a
3.6264
Å
Cell b
3.6264
Å
Cell c
12.0003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Si4Ni)2
Al
1.00 · 9.1%
Ni
2.00 · 18.2%
Si
8.00 · 72.7%

Energy & Stability

Energy above hull
0.4612
eV/atom
Formation energy
0.2183
eV/atom
Corrected total energy
-56.2967
eV
Raw total energy
-56.2967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_15_spg123

Decomposition

AlSi3Ni2 Si

Computed at

2023-03-15 10:28:20.044572

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: agm005508575).

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 agm005508575
data_agm005508575
_cell_length_a     3.62645
_cell_length_b     3.62645
_cell_length_c     12.00026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.81706
_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
  Ni1 Ni 0.00000 0.00000 0.30803 1.00000
  Ni2 Ni 0.00000 0.00000 0.69197 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.50000 0.33794 1.00000
  Si4 Si 0.50000 0.50000 0.66206 1.00000
  Si5 Si 0.00000 0.50000 0.16625 1.00000
  Si6 Si 0.50000 0.00000 0.16625 1.00000
  Si7 Si 0.00000 0.50000 0.83375 1.00000
  Si8 Si 0.50000 0.00000 0.83375 1.00000
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