Zn2CuIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980665 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zn2CuIr

MP-ID

mp-980665

Elements

Sites

Density

12.1791

g/cm³

Volume

52.71

Å³

Cell a

4.2085

Cell b

4.2085

Cell c

4.2085

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
25.93	3.4362	22.3	(1,1,1)
30.03	2.9759	10.8	(1,1,0)
42.98	2.1043	100.0	(2,1,1)
50.88	1.7945	11.5	(2,2,1)
53.32	1.7181	3.1	(2,2,2)
62.41	1.4879	16.0	(2,2,0)
68.75	1.3654	4.9	(3,2,2)
70.80	1.3309	4.1	(3,2,1)
78.77	1.2149	32.1	(3,3,2)
84.61	1.1454	4.0	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.16376

eV/atom

Energy/atom

-4.02805

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4464

eV/atom

Volume/atom

13.18

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

158.591

GPa

G_VRH

13.058

GPa

Young's Modulus E

38.128

GPa

Poisson Ratio ν

0.460

Pugh Ratio K/G

12.145

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-15.574

Lame λ

149.886

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

1.0737

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2264

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.035

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

-15.5740

Homogeneous Poisson ν

0.4600

Debye Temperature

148.9

Sound Velocity

1,181.3

m/s

Homogeneity

0.4600

Related Tasks

Related computation task IDs (5)

aaadntfc aaadusnj aaaehhgq aaaetqxr aaafisjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980665

Reference Citation

The crystal structure and related material properties of Zn2CuIr were obtained from the Materials Project database (MP-ID: mp-980665, 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_Zn2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20852221
_cell_length_b   4.20852221
_cell_length_c   4.20852221
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuIr
_chemical_formula_sum   'Zn2 Cu1 Ir1'
_cell_volume   52.70767641
_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  0.49999900  0.49999900  0.49999900  1.0
  Zn  Zn1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir3  1  0.74999900  0.74999900  0.74999900  1.0

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