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Si4Ni5

Alexandria ALEX

Alex-ID: agm005504694 · Space group: I4/mmm (#139)

Basic Information

Formula
Si4Ni5
Alex-ID
agm005504694
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.99
ų
Cell a
5.6324
Å
Cell b
5.6324
Å
Cell c
5.6324
Å
α angle
95.78
°
β angle
95.78
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Ni5
Si
4.00 · 44.4%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-0.3115
eV/atom
Corrected total energy
-53.4154
eV
Raw total energy
-53.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
5.8794
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

SiNi SiNi2

Computed at

2023-03-19 15:23:27.960466

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: agm005504694).

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 agm005504694
data_agm005504694
_cell_length_a     5.63235
_cell_length_b     5.63235
_cell_length_c     5.63235
_cell_angle_alpha  95.78066
_cell_angle_beta   95.78066
_cell_angle_gamma  142.99273
_cell_volume       101.98891
_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 0.68857 0.00000 0.68857 1.00000
  Si2 Si 0.31143 0.00000 0.31143 1.00000
  Si3 Si 0.00000 0.31143 0.31143 1.00000
  Si4 Si 0.00000 0.68857 0.68857 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.67065 0.32935 0.00000 1.00000
  Ni3 Ni 0.32935 0.67065 0.00000 1.00000
  Ni4 Ni 0.32935 0.32935 0.65869 1.00000
  Ni5 Ni 0.67065 0.67065 0.34131 1.00000
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