HfZnO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016819 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HfZnO3

MP-ID

mp-1016819

Elements

Sites

Density

7.1543

g/cm³

Volume

67.75

Å³

Cell a

4.0767

Cell b

4.0767

Cell c

4.0767

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 12)

2θ	d (Å)	I	hkl
21.80	4.0767	33.5	(1,0,0)
31.02	2.8826	100.0	(1,1,0)
38.24	2.3537	2.2	(1,1,1)
44.45	2.0383	30.3	(2,0,0)
50.03	1.8231	14.5	(2,1,0)
55.19	1.6643	40.4	(2,1,1)
64.67	1.4413	18.6	(2,2,0)
69.13	1.3589	7.0	(2,2,1)
73.45	1.2892	17.3	(3,1,0)
77.69	1.2292	1.6	(3,1,1)
81.85	1.1768	6.2	(2,2,2)
85.97	1.1307	3.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.44122

eV/atom

Energy/atom

-7.65338

eV/atom

Energy above Hull

0.6870

eV/atom

Uncorrected Energy

-7.2412

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

μB/Å³

Elastic Properties

K_VRH

162.570

GPa

G_VRH

55.645

GPa

Young's Modulus E

149.839

GPa

Poisson Ratio ν

0.346

Pugh Ratio K/G

2.922

Vickers Hardness Est.

2.989

GPa

Ductility

Brittle

Anisotropy

2.368

Lame λ

125.473

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

2.1957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9690

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.420

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

2.3680

Homogeneous Poisson ν

0.3460

Debye Temperature

415.4

Sound Velocity

3,134.1

m/s

Homogeneity

0.3460

Related Tasks

Related computation task IDs (5)

aaaddlpy aaadnxlc aaadwdtb aaaetisd aaafjcur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016819

Reference Citation

The crystal structure and related material properties of HfZnO3 were obtained from the Materials Project database (MP-ID: mp-1016819, 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_HfZnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07665600
_cell_length_b   4.07665600
_cell_length_c   4.07665600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZnO3
_chemical_formula_sum   'Hf1 Zn1 O3'
_cell_volume   67.75045215
_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
  Hf  Hf0  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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