Navigation

HEAS Data Platform · Materials Science Database

In4IrRu

Alexandria ALEX

Alex-ID: agm005473545 · Space group: F-43m (#216)

Basic Information

Formula
In4IrRu
Alex-ID
agm005473545
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
122.02
ų
Cell a
5.5673
Å
Cell b
5.5673
Å
Cell c
5.5673
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4IrRu
In
4.00 · 66.7%
Ir
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0957
eV/atom
Formation energy
0.9648
eV/atom
Corrected total energy
-23.4264
eV
Raw total energy
-23.4264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4560
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

In2Ir IrRu3 In3Ru

Computed at

2023-03-21 19:13:17.372109

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: agm005473545).

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 agm005473545
data_agm005473545
_cell_length_a     5.56729
_cell_length_b     5.56729
_cell_length_c     5.56729
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       122.01595
_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 0.87509 0.37497 0.37497 1.00000
  In2 In 0.37497 0.37497 0.87509 1.00000
  In3 In 0.37497 0.87509 0.37497 1.00000
  In4 In 0.37497 0.37497 0.37497 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link