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HEAS Data Platform · Materials Science Database

Si4NiIr

Alexandria ALEX

Alex-ID: agm070309537 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Si4NiIr
Alex-ID
agm070309537
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
87.17
ų
Cell a
3.9611
Å
Cell b
3.9611
Å
Cell c
5.5560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0107
eV/atom
Formation energy
-0.4430
eV/atom
Corrected total energy
-38.9947
eV
Raw total energy
-38.9947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_14_spg65

Decomposition

Si2Ni Si5Ir3 Si

Computed at

2024-12-06 06:14:07

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: agm070309537).

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 agm070309537
data_agm070309537
_cell_length_a     3.96106
_cell_length_b     3.96106
_cell_length_c     5.55596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.17283
_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 0.50000 0.00000 0.26334 1.00000
  Si2 Si 0.50000 0.00000 0.73666 1.00000
  Si3 Si 0.00000 0.50000 0.73666 1.00000
  Si4 Si 0.00000 0.50000 0.26334 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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