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Ir4OsRh3

Alexandria ALEX

Alex-ID: agm003551981 · Space group: C2/m (#12)

Basic Information

Formula
Ir4OsRh3
Alex-ID
agm003551981
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.16
ų
Cell a
4.5112
Å
Cell b
4.7694
Å
Cell c
9.2715
Å
α angle
139.84
°
β angle
104.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4OsRh3
Ir
4.00 · 50.0%
Os
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3299
eV/atom
Formation energy
0.3032
eV/atom
Corrected total energy
-66.3028
eV
Raw total energy
-66.3028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.2075
Total magnetisation
0.6975
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

Ir4Rh3 IrOs5 Ir3Rh4

Computed at

2022-03-23 00:13:10.772215

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: agm003551981).

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 agm003551981
data_agm003551981
_cell_length_a     4.51119
_cell_length_b     4.76943
_cell_length_c     9.27154
_cell_angle_alpha  139.83663
_cell_angle_beta   104.08031
_cell_angle_gamma  90.00000
_cell_volume       119.15747
_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 0.25250 0.18890 0.50500 1.00000
  Ir2 Ir 0.74750 0.81110 0.49500 1.00000
  Ir3 Ir 0.12231 0.33042 0.24463 1.00000
  Ir4 Ir 0.87769 0.66958 0.75537 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.36419 0.02422 0.72837 1.00000
  Rh3 Rh 0.63581 0.97578 0.27163 1.00000
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