ZnCu2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30593 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

ZnCu2Ni

MP-ID

mp-30593

Elements

Sites

Density

9.0618

g/cm³

Volume

46.03

Å³

Cell a

3.5456

Cell b

3.5456

Cell c

3.6616

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
43.76	2.0687	100.0	(1,1,1)
49.81	1.8308	16.7	(0,0,2)
51.55	1.7728	30.0	(2,0,0)
74.50	1.2736	18.3	(2,0,2)
75.90	1.2535	8.6	(2,2,0)
89.25	1.0974	11.3	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.12243

eV/atom

Energy/atom

-3.93200

eV/atom

Energy above Hull

0.0051

eV/atom

Uncorrected Energy

-10.7609

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.0327

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

143.323

GPa

G_VRH

62.437

GPa

Young's Modulus E

163.560

GPa

Poisson Ratio ν

0.310

Pugh Ratio K/G

2.295

Vickers Hardness Est.

5.495

GPa

Ductility

Brittle

Anisotropy

1.391

Lame λ

101.698

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

3.4156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1098

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.715

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3910

Homogeneous Poisson ν

0.3100

Debye Temperature

387.0

Sound Velocity

2,935.6

m/s

Homogeneity

0.3100

Related Tasks

Related computation task IDs (5)

aaadmpzh aaadrlyw aaaehafl aaaeulyo aaafjicy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30593

Reference Citation

The crystal structure and related material properties of ZnCu2Ni were obtained from the Materials Project database (MP-ID: mp-30593, 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_ZnCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54555656
_cell_length_b   3.54555656
_cell_length_c   3.66163231
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2Ni
_chemical_formula_sum   'Zn1 Cu2 Ni1'
_cell_volume   46.03027475
_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  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  -0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  -0.00000000  0.00000000  -0.00000000  1.0

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