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Sr2SiNi

Alexandria ALEX

Alex-ID: agm004076232 · Space group: R-3m (#166)

Basic Information

Formula
Sr2SiNi
Alex-ID
agm004076232
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.87
ų
Cell a
8.6410
Å
Cell b
8.6410
Å
Cell c
8.6410
Å
α angle
26.95
°
β angle
26.95
°
γ angle
26.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SiNi
Ni
1.00 · 25.0%
Si
1.00 · 25.0%
Sr
2.00 · 50.0%

Energy & Stability

Energy above hull
0.6326
eV/atom
Formation energy
0.2422
eV/atom
Corrected total energy
-13.6171
eV
Raw total energy
-13.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.7210
Total magnetisation
0.0462
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

Sr2SiNi2 Sr2Si

Computed at

2023-03-05 13:07:43.599338

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: agm004076232).

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 agm004076232
data_agm004076232
_cell_length_a     8.64100
_cell_length_b     8.64100
_cell_length_c     8.64100
_cell_angle_alpha  26.94831
_cell_angle_beta   26.94831
_cell_angle_gamma  26.94831
_cell_volume       116.86995
_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
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Si1 Si 0.75000 0.75000 0.75000 1.00000
  Sr1 Sr 0.99233 0.99233 0.99233 1.00000
  Sr2 Sr 0.50767 0.50767 0.50767 1.00000
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