ZnIrO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016926 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZnIrO3

MP-ID

mp-1016926

Elements

Sites

Density

8.5095

g/cm³

Volume

59.64

Å³

Cell a

3.9070

Cell b

3.9070

Cell c

3.9070

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.76	3.9070	36.9	(1,0,0)
32.41	2.7627	100.0	(1,1,0)
39.97	2.2557	3.1	(1,1,1)
46.49	1.9535	29.0	(2,0,0)
52.36	1.7473	15.8	(2,1,0)
57.81	1.5950	39.5	(2,1,1)
67.85	1.3813	17.6	(2,2,0)
72.59	1.3023	7.6	(2,2,1)
77.21	1.2355	17.1	(3,1,0)
81.75	1.1780	2.0	(3,1,1)
86.24	1.1279	6.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.70995

eV/atom

Energy/atom

-5.69836

eV/atom

Energy above Hull

0.7629

eV/atom

Uncorrected Energy

-5.2862

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6735

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011290

μB/Å³

Elastic Properties

K_VRH

201.293

GPa

G_VRH

45.961

GPa

Young's Modulus E

128.131

GPa

Poisson Ratio ν

0.394

Pugh Ratio K/G

4.380

Vickers Hardness Est.

0.335

GPa

Ductility

Brittle

Anisotropy

0.054

Lame λ

170.652

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

3.3291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.831%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7623

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.707

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0540

Homogeneous Poisson ν

0.3940

Debye Temperature

362.5

Sound Velocity

2,628.7

m/s

Homogeneity

0.3940

Related Tasks

Related computation task IDs (5)

aaadnxao aaadusmn aaadxnvo aaaetizm aaafcwsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016926

Reference Citation

The crystal structure and related material properties of ZnIrO3 were obtained from the Materials Project database (MP-ID: mp-1016926, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ZnIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90701600
_cell_length_b   3.90701600
_cell_length_c   3.90701600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIrO3
_chemical_formula_sum   'Zn1 Ir1 O3'
_cell_volume   59.63971635
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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