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Si2Ir

Alexandria ALEX

Alex-ID: agm005459769 · Space group: I4_1/amd (#141)

Basic Information

Formula
Si2Ir
Alex-ID
agm005459769
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
86.17
ų
Cell a
10.8329
Å
Cell b
10.8329
Å
Cell c
10.8329
Å
α angle
164.91
°
β angle
164.91
°
γ angle
21.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Ir
Si
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3468
eV/atom
Formation energy
-0.2062
eV/atom
Corrected total energy
-40.6512
eV
Raw total energy
-40.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
1.2883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Si5Ir3 Si

Computed at

2023-03-21 22:24:55.156438

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: agm005459769).

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 agm005459769
data_agm005459769
_cell_length_a     10.83290
_cell_length_b     10.83290
_cell_length_c     10.83290
_cell_angle_alpha  164.90778
_cell_angle_beta   164.90778
_cell_angle_gamma  21.40625
_cell_volume       86.17080
_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 0.57646 0.57646 0.00000 1.00000
  Si2 Si 0.17354 0.67354 0.50000 1.00000
  Si3 Si 0.42354 0.42354 0.00000 1.00000
  Si4 Si 0.32646 0.82646 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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