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SiIr8

Alexandria ALEX

Alex-ID: agm005504712 · Space group: I4/mmm (#139)

Basic Information

Formula
SiIr8
Alex-ID
agm005504712
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.37
ų
Cell a
6.0806
Å
Cell b
6.0806
Å
Cell c
6.0806
Å
α angle
95.90
°
β angle
95.90
°
γ angle
142.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiIr8
Si
1.00 · 11.1%
Ir
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-76.2918
eV
Raw total energy
-76.2918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
9.2441
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Si2Ir3 Ir

Computed at

2023-03-19 15:27:17.045208

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: agm005504712).

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 agm005504712
data_agm005504712
_cell_length_a     6.08063
_cell_length_b     6.08063
_cell_length_c     6.08063
_cell_angle_alpha  95.90262
_cell_angle_beta   95.90262
_cell_angle_gamma  142.59143
_cell_volume       129.36724
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66838 0.33162 0.00000 1.00000
  Ir2 Ir 0.33162 0.66838 0.00000 1.00000
  Ir3 Ir 0.00000 0.67206 0.67206 1.00000
  Ir4 Ir 0.33162 0.33162 0.66324 1.00000
  Ir5 Ir 0.67206 0.00000 0.67206 1.00000
  Ir6 Ir 0.66838 0.66838 0.33676 1.00000
  Ir7 Ir 0.00000 0.32794 0.32794 1.00000
  Ir8 Ir 0.32794 0.00000 0.32794 1.00000
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