HfZnCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-866094 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfZnCu2

MP-ID

mp-866094

Elements

Sites

Density

10.8229

g/cm³

Volume

56.92

Å³

Cell a

4.3178

Cell b

4.3178

Cell c

4.3178

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 10)

2θ	d (Å)	I	hkl
25.26	3.5255	18.2	(1,1,1)
29.25	3.0531	10.2	(1,1,0)
41.84	2.1589	100.0	(2,1,1)
49.51	1.8411	9.3	(2,2,1)
51.87	1.7627	3.0	(2,2,2)
60.66	1.5266	16.1	(2,2,0)
66.78	1.4009	4.0	(3,2,2)
68.75	1.3654	4.1	(3,2,1)
76.41	1.2464	31.9	(3,3,2)
81.99	1.1752	3.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.19679

eV/atom

Energy/atom

-5.05063

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1585

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

129.320

GPa

G_VRH

43.166

GPa

Young's Modulus E

116.532

GPa

Poisson Ratio ν

0.350

Pugh Ratio K/G

2.996

Vickers Hardness Est.

2.013

GPa

Ductility

Brittle

Anisotropy

2.431

Lame λ

100.543

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-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

0.6155

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2459

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.4310

Homogeneous Poisson ν

0.3500

Debye Temperature

275.8

Sound Velocity

2,245.3

m/s

Homogeneity

0.3500

Related Tasks

Related computation task IDs (5)

aaadnozy aaadutmj aaaehewe aaaetswd aaafcmvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866094

Reference Citation

The crystal structure and related material properties of HfZnCu2 were obtained from the Materials Project database (MP-ID: mp-866094, 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_HfZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31779260
_cell_length_b   4.31779260
_cell_length_c   4.31779260
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZnCu2
_chemical_formula_sum   'Hf1 Zn1 Cu2'
_cell_volume   56.92071364
_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  0.24999900  0.24999900  0.24999900  1.0
  Zn  Zn1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.49999900  0.49999900  0.49999900  1.0
  Cu  Cu3  1  0.00000000  -0.00000000  0.00000000  1.0

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