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Ir6Ru

Alexandria ALEX

Alex-ID: agm022691834 · Space group: C2/m (#12)

Basic Information

Formula
Ir6Ru
Alex-ID
agm022691834
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.96
ų
Cell a
4.7308
Å
Cell b
4.7308
Å
Cell c
6.1120
Å
α angle
82.57
°
β angle
82.57
°
γ angle
48.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir6Ru
Ir
6.00 · 85.7%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-62.5837
eV
Raw total energy
-62.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
6.0597
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

Ir7Ru Ir4Ru

Computed at

2024-10-26 01:53:36.024667

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: agm022691834).

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 agm022691834
data_agm022691834
_cell_length_a     4.73075
_cell_length_b     4.73075
_cell_length_c     6.11199
_cell_angle_alpha  82.57376
_cell_angle_beta   82.57376
_cell_angle_gamma  48.21126
_cell_volume       100.96139
_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 0.71367 0.71367 0.35945 1.00000
  Ir2 Ir 0.28633 0.28633 0.64055 1.00000
  Ir3 Ir 0.57057 0.57057 0.78454 1.00000
  Ir4 Ir 0.42943 0.42943 0.21546 1.00000
  Ir5 Ir 0.14286 0.14286 0.07378 1.00000
  Ir6 Ir 0.85714 0.85714 0.92622 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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