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In(SiIr)2

Alexandria ALEX

Alex-ID: agm002240262 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
In(SiIr)2
Alex-ID
agm002240262
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.66
ų
Cell a
4.1731
Å
Cell b
4.1731
Å
Cell c
5.6237
Å
α angle
111.56
°
β angle
111.56
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(SiIr)2
Si
2.00 · 40.0%
Ir
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-33.1307
eV
Raw total energy
-33.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

In3Ir Si2Ir3 Si5Ir4

Computed at

2018-06-26 11:42:44

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: agm002240262).

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 agm002240262
data_agm002240262
_cell_length_a     4.17307
_cell_length_b     4.17307
_cell_length_c     5.62369
_cell_angle_alpha  111.55562
_cell_angle_beta   111.55560
_cell_angle_gamma  90.06166
_cell_volume       83.65962
_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 0.62381 0.62381 0.24618 1.00000
  Si2 Si 0.37614 0.37614 0.75382 1.00000
  Ir1 Ir 0.25000 0.74994 0.50000 1.00000
  Ir2 Ir 0.74994 0.25000 0.50000 1.00000
  In1 In 0.99998 0.99998 0.00000 1.00000
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