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Ir3(Os2Ru)2

Alexandria ALEX

Alex-ID: agm005595033 · Space group: P-1 (#2)

Basic Information

Formula
Ir3(Os2Ru)2
Alex-ID
agm005595033
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.68
ų
Cell a
4.7657
Å
Cell b
8.4728
Å
Cell c
7.0159
Å
α angle
71.46
°
β angle
89.96
°
γ angle
73.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3(Os2Ru)2
Ir
6.00 · 33.3%
Os
8.00 · 44.4%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-180.3640
eV
Raw total energy
-180.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Ir4Ru IrOs5 IrRu

Computed at

2023-06-28 02:07:44.790547

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: agm005595033).

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 agm005595033
data_agm005595033
_cell_length_a     4.76568
_cell_length_b     8.47280
_cell_length_c     7.01591
_cell_angle_alpha  71.45670
_cell_angle_beta   89.95949
_cell_angle_gamma  73.77805
_cell_volume       256.68097
_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 0.11092 0.94526 0.69402 1.00000
  Ir2 Ir 0.44437 0.27825 0.02840 1.00000
  Ir3 Ir 0.88908 0.05474 0.30598 1.00000
  Ir4 Ir 0.55563 0.72175 0.97160 1.00000
  Ir5 Ir 0.22222 0.38909 0.63794 1.00000
  Ir6 Ir 0.77778 0.61091 0.36206 1.00000
  Os1 Os 0.55647 0.05429 0.80642 1.00000
  Os2 Os 0.00021 0.16713 0.91628 1.00000
  Os3 Os 0.44353 0.94571 0.19358 1.00000
  Os4 Os 0.99979 0.83287 0.08372 1.00000
  Os5 Os 0.22352 0.72338 0.47139 1.00000
  Os6 Os 0.33331 0.49979 0.24942 1.00000
  Os7 Os 0.77648 0.27662 0.52861 1.00000
  Os8 Os 0.66669 0.50021 0.75058 1.00000
  Ru1 Ru 0.66641 0.83280 0.58401 1.00000
  Ru2 Ru 0.88899 0.38906 0.13931 1.00000
  Ru3 Ru 0.33359 0.16720 0.41599 1.00000
  Ru4 Ru 0.11101 0.61094 0.86069 1.00000
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