Basic Information
Formula
IrO2
MP-ID
mp-1014261
Elements
2
Sites
6
Density
9.8827
g/cm³
Volume
75.35
ų
Cell a
5.6231
Å
Cell b
5.6231
Å
Cell c
5.6231
Å
α Angle
139.14
°
β Angle
139.14
°
γ Angle
59.16
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.44 | 3.6428 | 100.0 | (1,0,0) |
| 35.80 | 2.5080 | 26.5 | (2,1,-1) |
| 36.76 | 2.4452 | 19.1 | (2,2,-2) |
| 37.25 | 2.4139 | 44.4 | (1,1,0) |
| 46.26 | 1.9626 | 22.6 | (1,-1,1) |
| 52.25 | 1.7508 | 15.5 | (3,2,-2) |
| 53.00 | 1.7278 | 24.4 | (1,0,1) |
| 59.84 | 1.5456 | 12.9 | (2,1,0) |
| 60.49 | 1.5306 | 17.6 | (3,1,-1) |
| 66.52 | 1.4056 | 11.4 | (3,3,-2) |
| 67.49 | 1.3878 | 7.1 | (0,0,2) |
| 71.70 | 1.3163 | 3.6 | (4,3,-3) |
| 72.32 | 1.3065 | 11.4 | (3,2,-1) |
| 72.95 | 1.2969 | 4.7 | (2,-1,1) |
| 78.18 | 1.2226 | 1.7 | (4,4,-4) |
| 78.82 | 1.2143 | 3.0 | (3,0,0) |
| 79.40 | 1.2069 | 8.0 | (2,2,0) |
| 79.70 | 1.2031 | 11.3 | (2,0,1) |
| 89.69 | 1.0932 | 4.4 | (4,3,-2) |
Energy Properties
Formation Energy/atom
-0.99766
eV/atom
Energy/atom
-7.24245
eV/atom
Energy above Hull
0.2632
eV/atom
Uncorrected Energy
-6.7844
eV/atom
Volume/atom
12.56
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
192.223
GPa
GVRH
75.260
GPa
Young's Modulus E
199.716
GPa
Poisson Ratio ν
0.327
Pugh Ratio K/G
2.554
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.975
Lame λ
142.050
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.527
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014261
Reference Citation
The crystal structure and related material properties of IrO2 were obtained from the Materials Project database (MP-ID: mp-1014261, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_IrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62305449
_cell_length_b 5.62305449
_cell_length_c 5.62305449
_cell_angle_alpha 139.14380381
_cell_angle_beta 139.14380381
_cell_angle_gamma 59.15564800
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrO2
_chemical_formula_sum 'Ir2 O4'
_cell_volume 75.34752541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir1 1 0.75000000 0.25000000 0.50000000 1.0
O O2 1 0.95960400 0.45960400 0.50000000 1.0
O O3 1 0.20960400 0.20960400 0.00000000 1.0
O O4 1 0.54039600 0.04039600 0.50000000 1.0
O O5 1 0.79039600 0.79039600 0.00000000 1.0
