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Ir2RhO8

Alexandria ALEX

Alex-ID: agm005994797 · Space group: P-3 (#147)

Basic Information

Formula
Ir2RhO8
Alex-ID
agm005994797
Elements
3
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
175.41
ų
Cell a
7.8670
Å
Cell b
5.0743
Å
Cell c
5.0856
Å
α angle
120.23
°
β angle
89.70
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2RhO8
Ir
2.00 · 18.2%
Rh
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.9125
eV/atom
Corrected total energy
-74.7769
eV
Raw total energy
-69.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2028_spg147

Decomposition

IrO3 RhO2

Computed at

2023-09-28 13:56:45

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: agm005994797).

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 agm005994797
data_agm005994797
_cell_length_a     7.86700
_cell_length_b     5.07434
_cell_length_c     5.08560
_cell_angle_alpha  120.22909
_cell_angle_beta   89.70372
_cell_angle_gamma  90.05626
_cell_volume       175.40723
_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 0.24952 0.33246 0.66519 1.00000
  Ir2 Ir 0.75048 0.66754 0.33480 1.00000
  Rh1 Rh 0.00000 0.00000 0.99999 1.00000
  O1 O 0.52986 0.66553 0.33353 1.00000
  O2 O 0.47014 0.33447 0.66645 1.00000
  O3 O 0.85689 0.68070 0.01780 1.00000
  O4 O 0.14547 0.01509 0.33108 1.00000
  O5 O 0.14311 0.66314 0.67842 1.00000
  O6 O 0.14311 0.31930 0.98218 1.00000
  O7 O 0.85453 0.98491 0.66891 1.00000
  O8 O 0.85689 0.33686 0.32156 1.00000
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