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Si3Ir4

Alexandria ALEX

Alex-ID: agm005488306 · Space group: I4/mmm (#139)

Basic Information

Formula
Si3Ir4
Alex-ID
agm005488306
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.23
ų
Cell a
10.6328
Å
Cell b
10.6328
Å
Cell c
10.6328
Å
α angle
163.39
°
β angle
163.39
°
γ angle
23.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Ir4
Si
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3224
eV/atom
Formation energy
-0.3079
eV/atom
Corrected total energy
-53.8686
eV
Raw total energy
-53.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.1176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Si2Ir3 Si5Ir4

Computed at

2023-03-18 02:16:13.417866

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: agm005488306).

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 agm005488306
data_agm005488306
_cell_length_a     10.63284
_cell_length_b     10.63284
_cell_length_c     10.63284
_cell_angle_alpha  163.38809
_cell_angle_beta   163.38809
_cell_angle_gamma  23.57657
_cell_volume       98.22907
_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
  Si2 Si 0.71346 0.71346 0.00000 1.00000
  Si3 Si 0.28654 0.28654 0.00000 1.00000
  Ir1 Ir 0.83329 0.83329 0.00000 1.00000
  Ir2 Ir 0.16671 0.16671 0.00000 1.00000
  Ir3 Ir 0.56603 0.56603 0.00000 1.00000
  Ir4 Ir 0.43397 0.43397 0.00000 1.00000
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