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Si5Ni

Alexandria ALEX

Alex-ID: agm005459554 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Si5Ni
Alex-ID
agm005459554
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
92.99
ų
Cell a
4.6659
Å
Cell b
4.6659
Å
Cell c
4.9320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Ni
Si
5.00 · 83.3%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7959
eV/atom
Formation energy
0.6187
eV/atom
Corrected total energy
-29.1866
eV
Raw total energy
-29.1866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.4893
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Si2Ni Si

Computed at

2023-03-21 22:42:33.159185

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: agm005459554).

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 agm005459554
data_agm005459554
_cell_length_a     4.66595
_cell_length_b     4.66595
_cell_length_c     4.93202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.98986
_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 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Si4 Si 0.00000 0.50000 0.50000 1.00000
  Si5 Si 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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