Navigation

HEAS Data Platform · Materials Science Database

SiIr2

Alexandria ALEX

Alex-ID: agm005463426 · Space group: C2/m (#12)

Basic Information

Formula
SiIr2
Alex-ID
agm005463426
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.97
ų
Cell a
5.0582
Å
Cell b
5.0582
Å
Cell c
6.9581
Å
α angle
64.22
°
β angle
64.22
°
γ angle
32.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiIr2
Si
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2343
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-47.9925
eV
Raw total energy
-47.9925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
3.0139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2533_spg12

Decomposition

Si2Ir3 Ir

Computed at

2023-03-21 23:07:54.391199

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: agm005463426).

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 agm005463426
data_agm005463426
_cell_length_a     5.05820
_cell_length_b     5.05820
_cell_length_c     6.95812
_cell_angle_alpha  64.21871
_cell_angle_beta   64.21871
_cell_angle_gamma  32.36687
_cell_volume       84.97054
_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 0.95110 0.95110 0.30195 1.00000
  Si2 Si 0.04890 0.04890 0.69805 1.00000
  Ir1 Ir 0.32522 0.32522 0.62172 1.00000
  Ir2 Ir 0.63130 0.63130 0.01209 1.00000
  Ir3 Ir 0.67478 0.67478 0.37828 1.00000
  Ir4 Ir 0.36870 0.36870 0.98791 1.00000
Get direct link