Navigation

HEAS Data Platform · Materials Science Database

SrAlSi2Ni

Alexandria ALEX

Alex-ID: agm005018808 · Space group: I-4m2 (#119)

Basic Information

Formula
SrAlSi2Ni
Alex-ID
agm005018808
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
88.93
ų
Cell a
4.1208
Å
Cell b
4.1208
Å
Cell c
5.9932
Å
α angle
110.11
°
β angle
110.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlSi2Ni
Sr
1.00 · 20.0%
Al
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.4572
eV/atom
Corrected total energy
-24.3511
eV
Raw total energy
-24.3511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Al8SiNi6 SrSi2 SrSi2Ni SrSi

Computed at

2022-07-03 21:21:45.262319

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: agm005018808).

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 agm005018808
data_agm005018808
_cell_length_a     4.12080
_cell_length_b     4.12080
_cell_length_c     5.99320
_cell_angle_alpha  110.10793
_cell_angle_beta   110.10793
_cell_angle_gamma  90.00000
_cell_volume       88.93230
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.61906 0.61906 0.23811 1.00000
  Si2 Si 0.38094 0.38094 0.76189 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
Get direct link