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IrOsRu3

Alexandria ALEX

Alex-ID: agm005772003 · Space group: P2_1/m (#11)

Basic Information

Formula
IrOsRu3
Alex-ID
agm005772003
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
141.25
ų
Cell a
3.8398
Å
Cell b
6.0637
Å
Cell c
6.0664
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrOsRu3
Ir
2.00 · 20.0%
Os
2.00 · 20.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
0.0482
eV/atom
Corrected total energy
-95.3543
eV
Raw total energy
-95.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5362_spg11

Decomposition

Os5Ru IrOs5 IrRu3

Computed at

2023-07-05 14:42:21.457044

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: agm005772003).

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 agm005772003
data_agm005772003
_cell_length_a     3.83982
_cell_length_b     6.06366
_cell_length_c     6.06639
_cell_angle_alpha  89.98612
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       141.24586
_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 0.62438 0.20090 0.77245 1.00000
  Ir2 Ir 0.12438 0.89757 0.87477 1.00000
  Os1 Os 0.62437 0.40106 0.37382 1.00000
  Os2 Os 0.12437 0.69739 0.27340 1.00000
  Ru1 Ru 0.62437 0.79782 0.57035 1.00000
  Ru2 Ru 0.62437 0.99808 0.17577 1.00000
  Ru3 Ru 0.12438 0.49950 0.67011 1.00000
  Ru4 Ru 0.12437 0.30063 0.07688 1.00000
  Ru5 Ru 0.12437 0.10038 0.47145 1.00000
  Ru6 Ru 0.62438 0.59896 0.97711 1.00000
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