Zn2AgAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31171 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zn2AgAu

MP-ID

mp-31171

Elements

Sites

Density

11.6398

g/cm³

Volume

62.15

Å³

Cell a

4.4462

Cell b

4.4462

Cell c

4.4462

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 24)

2θ	d (Å)	I	hkl
24.52	3.6303	12.4	(1,0,0)
24.52	3.6303	4.1	(0,1,0)
28.39	3.1439	11.7	(1,1,0)
28.39	3.1439	23.4	(1,0,1)
40.58	2.2231	66.7	(2,1,1)
40.58	2.2231	100.0	(1,-1,0)
40.58	2.2231	33.3	(1,1,2)
47.99	1.8959	1.6	(2,1,0)
47.99	1.8959	3.2	(2,0,1)
47.99	1.8959	4.0	(2,1,2)
50.27	1.8151	2.5	(2,0,0)
50.27	1.8151	2.5	(2,2,2)
50.27	1.8151	5.0	(0,2,0)
58.74	1.5720	11.0	(2,2,0)
58.74	1.5720	21.9	(2,0,2)
64.61	1.4425	2.1	(1,3,1)
66.50	1.4060	1.1	(3,2,1)
66.50	1.4060	1.1	(2,1,-1)
66.50	1.4060	3.3	(3,1,2)
66.50	1.4060	3.3	(2,-1,1)
66.50	1.4060	4.5	(2,1,3)
73.83	1.2835	5.5	(3,1,0)
73.83	1.2835	16.5	(3,0,1)
73.83	1.2835	11.0	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.15601

eV/atom

Energy/atom

-22.59652

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5965

eV/atom

Volume/atom

15.54

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

102.933

GPa

G_VRH

25.725

GPa

Young's Modulus E

71.240

GPa

Poisson Ratio ν

0.385

Pugh Ratio K/G

4.001

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.121

Lame λ

85.783

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 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

0.5036

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3634

smaller = more stable mixing

VEC

11.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.982

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

Zn-based Alloy

Matrix Element

Zn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.1210

Homogeneous Poisson ν

0.3850

Debye Temperature

200.3

Sound Velocity

1,679.4

m/s

Homogeneity

0.3850

Related Tasks

Related computation task IDs (5)

aaadmoej aaadsxbp aaaehjzu aaaeuuqk aaafbvue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31171

Reference Citation

The crystal structure and related material properties of Zn2AgAu were obtained from the Materials Project database (MP-ID: mp-31171, 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_Zn2AgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44617099
_cell_length_b   4.44616950
_cell_length_c   4.44616896
_cell_angle_alpha   59.99999643
_cell_angle_beta   60.00000752
_cell_angle_gamma   59.99998950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2AgAu
_chemical_formula_sum   'Zn2 Ag1 Au1'
_cell_volume   62.15028422
_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  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn1  1  0.25000000  0.25000000  0.25000000  1.0
  Ag  Ag2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.50000000  1.0

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