HfCdO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017446 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HfCdO3

MP-ID

mp-1017446

Elements

Sites

Density

8.1765

g/cm³

Volume

68.83

Å³

Cell a

4.0981

Cell b

4.0981

Cell c

4.0981

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 10)

2θ	d (Å)	I	hkl
21.69	4.0981	9.7	(1,0,0)
30.86	2.8978	100.0	(1,1,0)
44.20	2.0491	28.2	(2,0,0)
49.75	1.8327	4.3	(2,1,0)
54.88	1.6731	40.0	(2,1,1)
64.29	1.4489	17.4	(2,2,0)
68.71	1.3660	2.1	(3,0,0)
73.01	1.2959	17.2	(3,1,0)
81.33	1.1830	5.8	(2,2,2)
89.48	1.0953	21.4	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.67002

eV/atom

Energy/atom

-7.82224

eV/atom

Energy above Hull

0.2803

eV/atom

Uncorrected Energy

-7.4100

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

167.615

GPa

G_VRH

69.422

GPa

Young's Modulus E

183.001

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.414

Vickers Hardness Est.

5.519

GPa

Ductility

Brittle

Anisotropy

1.095

Lame λ

121.334

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

2.9942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9608

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.723

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.347

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0950

Homogeneous Poisson ν

0.3180

Debye Temperature

426.3

Sound Velocity

3,262.2

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (5)

aaadnzyy aaadweyc aaadykjw aaaetilw aaafsntd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017446

Reference Citation

The crystal structure and related material properties of HfCdO3 were obtained from the Materials Project database (MP-ID: mp-1017446, 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_HfCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09810900
_cell_length_b   4.09810900
_cell_length_c   4.09810900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCdO3
_chemical_formula_sum   'Hf1 Cd1 O3'
_cell_volume   68.82568085
_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
  Cd  Cd1  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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