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SiNi5

Alexandria ALEX

Alex-ID: agm003198331 · Space group: Amm2 (#38)

Basic Information

Formula
SiNi5
Alex-ID
agm003198331
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
65.15
ų
Cell a
6.4175
Å
Cell b
6.4175
Å
Cell c
4.0355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNi5
Ni
5.00 · 83.3%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.2137
eV/atom
Corrected total energy
-35.6248
eV
Raw total energy
-35.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.6523
Total magnetisation
1.1474
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

SiNi3 Ni

Computed at

2021-12-03 05:32:16.772934

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: agm003198331).

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 agm003198331
data_agm003198331
_cell_length_a     6.41748
_cell_length_b     6.41748
_cell_length_c     4.03547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.92058
_cell_volume       65.15046
_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 0.99602 0.00398 0.00000 1.00000
  Ni2 Ni 0.33139 0.66861 0.00000 1.00000
  Ni3 Ni 0.66309 0.33691 0.00000 1.00000
  Ni4 Ni 0.45272 0.54728 0.50000 1.00000
  Ni5 Ni 0.77640 0.22360 0.50000 1.00000
  Si1 Si 0.11371 0.88629 0.50000 1.00000
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