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AlSiNi6

Alexandria ALEX

Alex-ID: agm005491857 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlSiNi6
Alex-ID
agm005491857
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
102.13
ų
Cell a
3.2204
Å
Cell b
3.2204
Å
Cell c
9.8481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSiNi6
Al
1.00 · 12.5%
Si
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5645
eV/atom
Formation energy
0.1229
eV/atom
Corrected total energy
-42.8890
eV
Raw total energy
-42.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1719
Total magnetisation
0.8530
μB

Additional Information

Prototype ID

ABC6_111_spg123

Decomposition

SiNi3 AlNi3

Computed at

2023-03-18 08:18:30.535972

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: agm005491857).

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 agm005491857
data_agm005491857
_cell_length_a     3.22039
_cell_length_b     3.22039
_cell_length_c     9.84809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.13341
_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 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.11773 1.00000
  Ni2 Ni 0.50000 0.50000 0.88227 1.00000
  Ni3 Ni 0.00000 0.50000 0.30935 1.00000
  Ni4 Ni 0.50000 0.00000 0.30935 1.00000
  Ni5 Ni 0.00000 0.50000 0.69065 1.00000
  Ni6 Ni 0.50000 0.00000 0.69065 1.00000
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