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HEAS Data Platform · Materials Science Database

Al2SiNi

Alexandria ALEX

Alex-ID: agm005491591 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Al2SiNi
Alex-ID
agm005491591
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
114.56
ų
Cell a
4.6382
Å
Cell b
4.6382
Å
Cell c
7.4911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2SiNi
Al
4.00 · 50.0%
Si
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
-0.1827
eV/atom
Corrected total energy
-38.8578
eV
Raw total energy
-38.8578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
2.3176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

AlSiNi Al3Ni Si

Computed at

2023-03-18 07:48:47.562438

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: agm005491591).

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 agm005491591
data_agm005491591
_cell_length_a     4.63821
_cell_length_b     4.63821
_cell_length_c     7.49105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.69455
_cell_volume       114.55957
_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 0.14287 0.85713 0.05717 1.00000
  Al2 Al 0.85713 0.14287 0.55717 1.00000
  Al3 Al 0.14287 0.85713 0.44283 1.00000
  Al4 Al 0.85713 0.14287 0.94283 1.00000
  Si1 Si 0.45909 0.54091 0.25000 1.00000
  Si2 Si 0.54091 0.45909 0.75000 1.00000
  Ni1 Ni 0.24930 0.75070 0.75000 1.00000
  Ni2 Ni 0.75070 0.24930 0.25000 1.00000
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