IrO2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1014261 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

IrO2

MP-ID

mp-1014261

Elements

Sites

Density

9.8827

g/cm³

Volume

75.35

Å³

Cell a

5.6231

Cell b

5.6231

Cell c

5.6231

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

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

192.223

GPa

G_VRH

75.260

GPa

Young's Modulus E

199.716

GPa

Poisson Ratio ν

0.327

Pugh Ratio K/G

2.554

Vickers Hardness Est.

5.363

GPa

Ductility

Brittle

Anisotropy

3.975

Lame λ

142.050

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

Binary Alloy

Matrix Element

O · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.9750

Homogeneous Poisson ν

0.3270

Debye Temperature

416.9

Sound Velocity

3,093.1

m/s

Homogeneity

0.3270

Related Tasks

Related computation task IDs (5)

aaadeego aaadophd aaadvzzz aaaesqbn aaafbkhy

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

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