ZnCuAu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864623 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ZnCuAu2

MP-ID

mp-864623

Elements

Sites

Density

14.4245

g/cm³

Volume

60.19

Å³

Cell a

4.3990

Cell b

4.3990

Cell c

4.3990

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 7)

2θ	d (Å)	I	hkl
28.70	3.1106	28.7	(1,1,0)
41.04	2.1995	100.0	(2,1,1)
50.84	1.7959	8.5	(2,2,2)
59.43	1.5553	16.7	(2,2,0)
67.31	1.3911	11.6	(3,2,1)
74.76	1.2699	34.0	(3,3,2)
89.01	1.0998	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.14657

eV/atom

Energy/atom

-3.12325

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3817

eV/atom

Volume/atom

15.05

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

127.282

GPa

G_VRH

-28.162

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.619

Pugh Ratio K/G

-4.520

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.456

Lame λ

146.057

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 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

0.5451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3926

smaller = more stable mixing

VEC

11.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.732

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.4560

Homogeneous Poisson ν

0.6190

Homogeneity

0.6190

Related Tasks

Related computation task IDs (5)

aaachvcl aaadurbs aaaeheac aaaethhw aaafsmxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864623

Reference Citation

The crystal structure and related material properties of ZnCuAu2 were obtained from the Materials Project database (MP-ID: mp-864623, 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_ZnCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39903274
_cell_length_b   4.39903274
_cell_length_c   4.39903274
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuAu2
_chemical_formula_sum   'Zn1 Cu1 Au2'
_cell_volume   60.19446855
_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
  Zn  Zn0  1  0.74999900  0.74999900  0.74999900  1.0
  Cu  Cu1  1  0.24999900  0.24999900  0.24999900  1.0
  Au  Au2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.00000000  0.00000000  -0.00000000  1.0

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