Navigation

HEAS Data Platform · Materials Science Database

Si5Ir

Alexandria ALEX

Alex-ID: agm005482429 · Space group: Cm (#8)

Basic Information

Formula
Si5Ir
Alex-ID
agm005482429
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.89
ų
Cell a
6.0770
Å
Cell b
6.0770
Å
Cell c
5.6914
Å
α angle
64.92
°
β angle
64.92
°
γ angle
29.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Ir
Si
5.00 · 83.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3389
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-35.6014
eV
Raw total energy
-35.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_545_spg8

Decomposition

Si5Ir3 Si

Computed at

2023-03-21 22:45:51.041795

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: agm005482429).

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 agm005482429
data_agm005482429
_cell_length_a     6.07697
_cell_length_b     6.07697
_cell_length_c     5.69142
_cell_angle_alpha  64.92156
_cell_angle_beta   64.92156
_cell_angle_gamma  29.09600
_cell_volume       91.88569
_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 0.63975 0.63975 0.74822 1.00000
  Si2 Si 0.32062 0.32062 0.41642 1.00000
  Si3 Si 0.45334 0.45334 0.65844 1.00000
  Si4 Si 0.07200 0.07200 0.27831 1.00000
  Si5 Si 0.73864 0.73864 0.03278 1.00000
  Ir1 Ir 0.94232 0.94232 0.03250 1.00000
Get direct link