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IrO3

Alexandria ALEX

Alex-ID: agm005286515 · Space group: Cmcm (#63)

Basic Information

Formula
IrO3
Alex-ID
agm005286515
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
191.63
ų
Cell a
5.1053
Å
Cell b
5.1053
Å
Cell c
7.3540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrO3
Ir
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.9748
eV/atom
Corrected total energy
-110.5392
eV
Raw total energy
-102.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
15.6782
Total magnetisation
0.0063
μB

Additional Information

Prototype ID

AB3_122_spg62

Decomposition

IrO3

Computed at

2023-05-07 09:06:37.673788

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: agm005286515).

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 agm005286515
data_agm005286515
_cell_length_a     5.10526
_cell_length_b     5.10526
_cell_length_c     7.35403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.19269
_cell_volume       191.63177
_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 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32901 0.32901 0.50000 1.00000
  O2 O 0.67099 0.67099 0.00000 1.00000
  O3 O 0.67099 0.67099 0.50000 1.00000
  O4 O 0.32901 0.32901 0.00000 1.00000
  O5 O 0.16896 0.83104 0.07242 1.00000
  O6 O 0.83104 0.16896 0.92758 1.00000
  O7 O 0.83104 0.16896 0.57242 1.00000
  O8 O 0.16896 0.83104 0.42758 1.00000
  O9 O 0.05402 0.59239 0.75000 1.00000
  O10 O 0.40761 0.94598 0.75000 1.00000
  O11 O 0.94598 0.40761 0.25000 1.00000
  O12 O 0.59239 0.05402 0.25000 1.00000
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