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SrSi4Ni

Alexandria ALEX

Alex-ID: agm005457058 · Space group: F-43m (#216)

Basic Information

Formula
SrSi4Ni
Alex-ID
agm005457058
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
104.17
ų
Cell a
5.2815
Å
Cell b
5.2815
Å
Cell c
5.2815
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSi4Ni
Sr
1.00 · 16.7%
Si
4.00 · 66.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6579
eV/atom
Formation energy
0.2804
eV/atom
Corrected total energy
-27.4833
eV
Raw total energy
-27.4833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.0784
Total magnetisation
0.3260
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

SrSi3Ni Si

Computed at

2023-03-21 22:37:44.321735

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: agm005457058).

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 agm005457058
data_agm005457058
_cell_length_a     5.28152
_cell_length_b     5.28152
_cell_length_c     5.28152
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       104.17434
_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 0.75000 0.75000 0.75000 1.00000
  Si1 Si 0.88246 0.37251 0.37251 1.00000
  Si2 Si 0.37251 0.37251 0.88246 1.00000
  Si3 Si 0.37251 0.88246 0.37251 1.00000
  Si4 Si 0.37251 0.37251 0.37251 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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