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InIr3

Alexandria ALEX

Alex-ID: agm005498227 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
InIr3
Alex-ID
agm005498227
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
131.78
ų
Cell a
5.0888
Å
Cell b
5.0888
Å
Cell c
5.0888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIr3
In
2.00 · 25.0%
Ir
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6383
eV/atom
Formation energy
0.5833
eV/atom
Corrected total energy
-54.0391
eV
Raw total energy
-54.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4261
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

In2Ir Ir

Computed at

2023-03-18 23:24:24.410902

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: agm005498227).

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 agm005498227
data_agm005498227
_cell_length_a     5.08882
_cell_length_b     5.08882
_cell_length_c     5.08882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.78054
_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 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.75000 0.50000 0.00000 1.00000
  Ir2 Ir 0.25000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.75000 0.50000 1.00000
  Ir4 Ir 0.00000 0.25000 0.50000 1.00000
  Ir5 Ir 0.50000 0.00000 0.25000 1.00000
  Ir6 Ir 0.50000 0.00000 0.75000 1.00000
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