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SrSiNi3

Alexandria ALEX

Alex-ID: agm005409703 · Space group: I4mm (#107)

Basic Information

Formula
SrSiNi3
Alex-ID
agm005409703
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
79.97
ų
Cell a
5.7236
Å
Cell b
5.7236
Å
Cell c
5.7236
Å
α angle
138.98
°
β angle
138.98
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiNi3
Sr
1.00 · 20.0%
Si
1.00 · 20.0%
Ni
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.2773
eV/atom
Corrected total energy
-25.8504
eV
Raw total energy
-25.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
2.2165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Sr2Ni3 SrSiNi2 SrSi2Ni9

Computed at

2023-03-17 21:25:12.346921

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: agm005409703).

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 agm005409703
data_agm005409703
_cell_length_a     5.72357
_cell_length_b     5.72357
_cell_length_c     5.72357
_cell_angle_alpha  138.97943
_cell_angle_beta   138.97943
_cell_angle_gamma  59.40622
_cell_volume       79.97423
_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 0.77951 0.77951 0.00000 1.00000
  Si1 Si 0.41968 0.41968 0.00000 1.00000
  Ni1 Ni 0.18553 0.18553 0.00000 1.00000
  Ni2 Ni 0.03479 0.53479 0.50000 1.00000
  Ni3 Ni 0.53479 0.03479 0.50000 1.00000
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