Hf2IrPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981539 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2IrPd

MP-ID

mp-981539

Elements

Sites

Density

15.1233

g/cm³

Volume

71.99

Å³

Cell a

4.6693

Cell b

4.6693

Cell c

4.6693

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
23.33	3.8125	5.3	(1,0,0)
38.56	2.3347	50.0	(1,1,2)
38.56	2.3347	100.0	(1,-1,0)
45.56	1.9910	2.2	(2,1,0)
55.68	1.6509	8.7	(0,2,2)
55.68	1.6509	17.3	(2,2,0)
69.77	1.3479	4.4	(0,1,3)
69.77	1.3479	39.7	(3,1,0)
69.77	1.3479	8.8	(1,-2,1)
82.66	1.1673	5.6	(2,2,4)
82.66	1.1673	11.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.81971

eV/atom

Energy/atom

-9.30288

eV/atom

Energy above Hull

0.0241

eV/atom

Uncorrected Energy

-9.3029

eV/atom

Volume/atom

18.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

-18.136

GPa

G_VRH

16.889

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.175

Pugh Ratio K/G

-1.074

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

808,541,691.555

Lame λ

-29.395

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3528

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4500

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

808,541,691.5550

Homogeneous Poisson ν

1.1750

Homogeneity

1.1750

Related Tasks

Related computation task IDs (5)

aaadclnj aaadnxio aaaduryy aaaesjmn aaafczrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981539

Reference Citation

The crystal structure and related material properties of Hf2IrPd were obtained from the Materials Project database (MP-ID: mp-981539, 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_Hf2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66934427
_cell_length_b   4.66934427
_cell_length_c   4.66934498
_cell_angle_alpha   59.99999499
_cell_angle_beta   60.00000501
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrPd
_chemical_formula_sum   'Hf2 Ir1 Pd1'
_cell_volume   71.98678133
_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  0.25000000  0.25000000  0.25000000  1.0
  Hf  Hf1  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.00000000  1.0

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