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HEAS Data Platform · Materials Science Database

Si2IrC

Alexandria ALEX

Alex-ID: agm002808047 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Si2IrC
Alex-ID
agm002808047
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.96
ų
Cell a
5.1906
Å
Cell b
5.1906
Å
Cell c
5.5442
Å
α angle
62.09
°
β angle
62.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2IrC
Si
4.00 · 50.0%
Ir
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5162
eV/atom
Formation energy
0.0621
eV/atom
Corrected total energy
-57.3648
eV
Raw total energy
-57.3648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Si4Ir3 C SiC

Computed at

2016-03-19 07:39:41

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: agm002808047).

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 agm002808047
data_agm002808047
_cell_length_a     5.19059
_cell_length_b     5.19059
_cell_length_c     5.54423
_cell_angle_alpha  62.08849
_cell_angle_beta   62.08849
_cell_angle_gamma  90.00000
_cell_volume       111.95565
_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 0.55526 0.12500 0.25000 1.00000
  Si2 Si 0.19474 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.44474 0.75000 1.00000
  Si4 Si 0.87500 0.80526 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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