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Si3Ir

Alexandria ALEX

Alex-ID: agm005495330 · Space group: Cmcm (#63)

Basic Information

Formula
Si3Ir
Alex-ID
agm005495330
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.94
ų
Cell a
5.6141
Å
Cell b
5.6141
Å
Cell c
4.7246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Ir
Si
6.00 · 75.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4940
eV/atom
Formation energy
0.0793
eV/atom
Corrected total energy
-49.6261
eV
Raw total energy
-49.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.3012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_144_spg63

Decomposition

Si5Ir3 Si

Computed at

2023-03-19 04:09:20.847739

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: agm005495330).

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 agm005495330
data_agm005495330
_cell_length_a     5.61411
_cell_length_b     5.61411
_cell_length_c     4.72462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.25377
_cell_volume       116.93694
_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 0.16703 0.83297 0.25000 1.00000
  Si2 Si 0.83297 0.16703 0.75000 1.00000
  Si3 Si 0.63634 0.88268 0.25000 1.00000
  Si4 Si 0.36366 0.11732 0.75000 1.00000
  Si5 Si 0.88268 0.63634 0.75000 1.00000
  Si6 Si 0.11732 0.36366 0.25000 1.00000
  Ir1 Ir 0.58305 0.41695 0.25000 1.00000
  Ir2 Ir 0.41695 0.58305 0.75000 1.00000
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