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Si4Ni3

Alexandria ALEX

Alex-ID: agm005488098 · Space group: I4/mmm (#139)

Basic Information

Formula
Si4Ni3
Alex-ID
agm005488098
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.92
ų
Cell a
8.4847
Å
Cell b
8.4847
Å
Cell c
8.4847
Å
α angle
158.10
°
β angle
158.10
°
γ angle
31.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Ni3
Si
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-0.2411
eV/atom
Corrected total energy
-40.7315
eV
Raw total energy
-40.7315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Si2Ni SiNi

Computed at

2023-03-18 02:23:16.310395

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: agm005488098).

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 agm005488098
data_agm005488098
_cell_length_a     8.48470
_cell_length_b     8.48470
_cell_length_c     8.48470
_cell_angle_alpha  158.09981
_cell_angle_beta   158.09981
_cell_angle_gamma  31.16616
_cell_volume       84.91836
_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
  Si1 Si 0.85037 0.85037 0.00000 1.00000
  Si2 Si 0.14963 0.14963 0.00000 1.00000
  Si3 Si 0.56994 0.56994 0.00000 1.00000
  Si4 Si 0.43006 0.43006 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.70745 0.70745 0.00000 1.00000
  Ni3 Ni 0.29255 0.29255 0.00000 1.00000
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