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In2GaIr2

Alexandria ALEX

Alex-ID: agm005974293 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
In2GaIr2
Alex-ID
agm005974293
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
185.95
ų
Cell a
5.0887
Å
Cell b
6.8310
Å
Cell c
6.8310
Å
α angle
60.21
°
β angle
68.11
°
γ angle
68.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GaIr2
In
4.00 · 40.0%
Ga
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-54.3213
eV
Raw total energy
-54.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.6765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

In2GaIr2

Computed at

2023-08-03 17:32:17.308912

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: agm005974293).

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 agm005974293
data_agm005974293
_cell_length_a     5.08866
_cell_length_b     6.83097
_cell_length_c     6.83097
_cell_angle_alpha  60.20579
_cell_angle_beta   68.11392
_cell_angle_gamma  68.11392
_cell_volume       185.95161
_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
  In1 In 0.30768 0.84849 0.53654 1.00000
  In2 In 0.69232 0.15151 0.46346 1.00000
  In3 In 0.19232 0.46346 0.15151 1.00000
  In4 In 0.80768 0.53654 0.84849 1.00000
  Ga1 Ga 0.75000 0.99970 0.00030 1.00000
  Ga2 Ga 0.25000 0.00030 0.99970 1.00000
  Ir1 Ir 0.57077 0.62572 0.23201 1.00000
  Ir2 Ir 0.92923 0.76799 0.37428 1.00000
  Ir3 Ir 0.07077 0.23201 0.62572 1.00000
  Ir4 Ir 0.42923 0.37428 0.76799 1.00000
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