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HEAS Data Platform · Materials Science Database

Si4NiIr

Alexandria ALEX

Alex-ID: agm005478036 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Si4NiIr
Alex-ID
agm005478036
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
81.51
ų
Cell a
4.8668
Å
Cell b
4.8668
Å
Cell c
4.8668
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4NiIr
Si
4.00 · 66.7%
Ni
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9173
eV/atom
Formation energy
0.4636
eV/atom
Corrected total energy
-33.5553
eV
Raw total energy
-33.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Si2Ni Si5Ir3 Si

Computed at

2023-03-21 22:37:22.522214

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: agm005478036).

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 agm005478036
data_agm005478036
_cell_length_a     4.86683
_cell_length_b     4.86683
_cell_length_c     4.86683
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       81.51221
_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 0.87547 0.37484 0.37484 1.00000
  Si2 Si 0.37484 0.37484 0.87547 1.00000
  Si3 Si 0.37484 0.87547 0.37484 1.00000
  Si4 Si 0.37484 0.37484 0.37484 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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