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InGa2Ir

Alexandria ALEX

Alex-ID: agm002831076 · Space group: I-42d (#122)

Basic Information

Formula
InGa2Ir
Alex-ID
agm002831076
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.45
ų
Cell a
4.1322
Å
Cell b
4.1322
Å
Cell c
9.3942
Å
α angle
77.29
°
β angle
77.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa2Ir
Ir
2.00 · 25.0%
Ga
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3876
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-34.9452
eV
Raw total energy
-34.9451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
4.0443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ga2Ir In

Computed at

2017-01-22 12:17:46

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: agm002831076).

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 agm002831076
data_agm002831076
_cell_length_a     4.13225
_cell_length_b     4.13225
_cell_length_c     9.39424
_cell_angle_alpha  77.29478
_cell_angle_beta   77.29478
_cell_angle_gamma  90.00000
_cell_volume       152.45421
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.67369 0.12500 0.25000 1.00000
  Ga2 Ga 0.07631 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.32631 0.75000 1.00000
  Ga4 Ga 0.87500 0.92369 0.75000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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