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Ir(RuO4)2

Alexandria ALEX

Alex-ID: agm005994752 · Space group: P-3 (#147)

Basic Information

Formula
Ir(RuO4)2
Alex-ID
agm005994752
Elements
3
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
172.89
ų
Cell a
7.5482
Å
Cell b
5.1429
Å
Cell c
5.1429
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(RuO4)2
Ir
1.00 · 9.1%
Ru
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-1.1761
eV/atom
Corrected total energy
-80.0157
eV
Raw total energy
-74.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2028_spg147

Decomposition

IrRuO4 RuO4

Computed at

2023-10-20 09:37:46

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: agm005994752).

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 agm005994752
data_agm005994752
_cell_length_a     7.54820
_cell_length_b     5.14286
_cell_length_c     5.14285
_cell_angle_alpha  120.00004
_cell_angle_beta   89.99994
_cell_angle_gamma  89.99996
_cell_volume       172.89499
_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 0.00000 0.00000 0.99999 1.00000
  Ru1 Ru 0.24856 0.33333 0.66666 1.00000
  Ru2 Ru 0.75144 0.66667 0.33332 1.00000
  O1 O 0.52510 0.66667 0.33332 1.00000
  O2 O 0.47490 0.33333 0.66666 1.00000
  O3 O 0.84821 0.69794 0.02416 1.00000
  O4 O 0.15179 0.02416 0.32622 1.00000
  O5 O 0.15179 0.67377 0.69793 1.00000
  O6 O 0.15179 0.30206 0.97583 1.00000
  O7 O 0.84821 0.97584 0.67377 1.00000
  O8 O 0.84821 0.32623 0.30206 1.00000
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