Hf2FeIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864890 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2FeIr

MP-ID

mp-864890

Elements

Sites

Density

15.1304

g/cm³

Volume

66.40

Å³

Cell a

4.5453

Cell b

4.5453

Cell c

4.5453

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

Yes

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
23.98	3.7113	11.2	(1,1,1)
27.76	3.2140	3.8	(1,1,0)
39.66	2.2727	100.0	(2,1,1)
46.88	1.9381	6.0	(2,2,1)
49.10	1.8556	1.1	(2,2,2)
57.33	1.6070	17.1	(2,2,0)
63.04	1.4747	2.6	(3,2,2)
64.87	1.4374	1.5	(3,2,1)
71.96	1.3121	34.7	(3,3,2)
77.10	1.2371	2.0	(3,3,1)
85.44	1.1363	11.2	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.67099

eV/atom

Energy/atom

-9.97670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.9562

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9847

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.014830

μB/Å³

Elastic Properties

K_VRH

180.435

GPa

G_VRH

67.035

GPa

Young's Modulus E

178.945

GPa

Poisson Ratio ν

0.335

Pugh Ratio K/G

2.692

Vickers Hardness Est.

4.350

GPa

Ductility

Brittle

Anisotropy

0.001

Lame λ

135.745

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

0.4572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3807

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.195

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0010

Homogeneous Poisson ν

0.3350

Debye Temperature

275.6

Sound Velocity

2,361.7

m/s

Homogeneity

0.3350

Related Tasks

Related computation task IDs (5)

aaachvro aaadwlne aaaehafd aaaesfaa aaafxeif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864890

Reference Citation

The crystal structure and related material properties of Hf2FeIr were obtained from the Materials Project database (MP-ID: mp-864890, 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_Hf2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54534306
_cell_length_b   4.54534306
_cell_length_c   4.54534306
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeIr
_chemical_formula_sum   'Hf2 Fe1 Ir1'
_cell_volume   66.40258761
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.24999900  0.24999900  0.24999900  1.0
  Ir  Ir3  1  0.75000000  0.75000000  0.75000000  1.0

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