Navigation

HEAS Data Platform · Materials Science Database

Ir2OsRu6

Alexandria ALEX

Alex-ID: agm005672637 · Space group: C2/m (#12)

Basic Information

Formula
Ir2OsRu6
Alex-ID
agm005672637
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.81
ų
Cell a
2.7281
Å
Cell b
8.6647
Å
Cell c
11.6192
Å
α angle
141.59
°
β angle
110.57
°
γ angle
51.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2OsRu6
Ir
2.00 · 22.2%
Os
1.00 · 11.1%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-84.4487
eV
Raw total energy
-84.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
10.1048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1792_spg12

Decomposition

Os5Ru IrOs5 IrRu3

Computed at

2023-07-09 07:56:10.983649

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: agm005672637).

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 agm005672637
data_agm005672637
_cell_length_a     2.72814
_cell_length_b     8.66467
_cell_length_c     11.61923
_cell_angle_alpha  141.59063
_cell_angle_beta   110.56577
_cell_angle_gamma  51.01853
_cell_volume       126.81268
_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 0.59373 0.81523 0.14950 1.00000
  Ir2 Ir 0.40627 0.18477 0.85050 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.73698 0.52235 0.18775 1.00000
  Ru2 Ru 0.26302 0.47765 0.81225 1.00000
  Ru3 Ru 0.67235 0.66515 0.66818 1.00000
  Ru4 Ru 0.93070 0.14639 0.48242 1.00000
  Ru5 Ru 0.06930 0.85361 0.51758 1.00000
  Ru6 Ru 0.32765 0.33485 0.33182 1.00000
Get direct link