ZrZnO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016883 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrZnO3

MP-ID

mp-1016883

Elements

Sites

Density

4.7781

g/cm³

Volume

71.12

Å³

Cell a

4.1431

Cell b

4.1431

Cell c

4.1431

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
21.45	4.1431	9.3	(1,0,0)
30.51	2.9296	100.0	(1,1,0)
37.60	2.3920	1.3	(1,1,1)
43.70	2.0715	37.5	(2,0,0)
49.17	1.8528	3.1	(2,1,0)
54.23	1.6914	39.3	(2,1,1)
63.51	1.4648	21.9	(2,2,0)
67.87	1.3810	1.4	(2,2,1)
72.09	1.3102	16.4	(3,1,0)
80.27	1.1960	7.0	(2,2,2)
88.25	1.1073	19.6	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.24656

eV/atom

Energy/atom

-7.17682

eV/atom

Energy above Hull

0.7580

eV/atom

Uncorrected Energy

-6.7646

eV/atom

Volume/atom

14.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0676

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000950

μB/Å³

Elastic Properties

K_VRH

149.835

GPa

G_VRH

45.061

GPa

Young's Modulus E

122.866

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.325

Vickers Hardness Est.

1.550

GPa

Ductility

Brittle

Anisotropy

2.940

Lame λ

119.794

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

0.8671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9606

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.440

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

2.9400

Homogeneous Poisson ν

0.3630

Debye Temperature

464.5

Sound Velocity

3,458.9

m/s

Homogeneity

0.3630

Related Tasks

Related computation task IDs (5)

aaaddsui aaadnvkf aaadwaii aaaescyc aaafcwsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016883

Reference Citation

The crystal structure and related material properties of ZrZnO3 were obtained from the Materials Project database (MP-ID: mp-1016883, 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_ZrZnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14306200
_cell_length_b   4.14306200
_cell_length_c   4.14306200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnO3
_chemical_formula_sum   'Zr1 Zn1 O3'
_cell_volume   71.11550484
_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
  Zr  Zr0  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.00000000  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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