Navigation

HEAS Data Platform · Materials Science Database

Ir3Ru

Alexandria ALEX

Alex-ID: agm005493936 · Space group: Pm-3n (#223)

Basic Information

Formula
Ir3Ru
Alex-ID
agm005493936
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
119.56
ų
Cell a
4.9264
Å
Cell b
4.9264
Å
Cell c
4.9264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Ru
Ir
6.00 · 75.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4885
eV/atom
Formation energy
0.4476
eV/atom
Corrected total energy
-68.1365
eV
Raw total energy
-68.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

IrRu Ir4Ru

Computed at

2023-03-19 03:39:22.291393

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: agm005493936).

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 agm005493936
data_agm005493936
_cell_length_a     4.92636
_cell_length_b     4.92636
_cell_length_c     4.92636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.55767
_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 0.25000 0.50000 1.00000
  Ir2 Ir 0.00000 0.75000 0.50000 1.00000
  Ir3 Ir 0.25000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.25000 1.00000
  Ir5 Ir 0.50000 0.00000 0.75000 1.00000
  Ir6 Ir 0.75000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link