ZnCd2Cu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294845 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZnCd2Cu3

MP-ID

mp-3294845

Elements

Sites

Density

9.0983

g/cm³

Volume

175.53

Å³

Cell a

5.0621

Cell b

5.0621

Cell c

7.9096

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
20.26	4.3839	1.1	(1,0,-1,0)
23.20	3.8343	1.1	(1,0,-1,1)
30.44	2.9365	4.0	(1,0,-1,2)
30.44	2.9365	2.0	(0,1,-1,2)
35.47	2.5311	24.9	(2,-1,-1,0)
35.47	2.5311	49.7	(1,1,-2,0)
39.90	2.2594	81.7	(1,0,-1,3)
39.90	2.2594	40.8	(0,1,-1,3)
41.18	2.1920	13.0	(2,0,-2,0)
41.18	2.1920	6.5	(0,2,-2,0)
42.40	2.1318	50.0	(2,-1,-1,2)
42.40	2.1318	100.0	(1,1,-2,2)
42.81	2.1123	35.5	(2,-2,0,1)
42.81	2.1123	71.1	(2,0,-2,1)
45.89	1.9774	16.2	(0,0,0,4)
47.42	1.9172	3.6	(2,-2,0,2)
47.42	1.9172	7.1	(2,0,-2,2)
50.64	1.8025	10.5	(1,0,-1,4)
60.59	1.5283	1.0	(3,-1,-2,2)
60.59	1.5283	1.6	(2,1,-3,2)
62.41	1.4880	7.1	(1,0,-1,5)
63.68	1.4613	4.2	(3,-3,0,0)
63.68	1.4613	4.2	(3,0,-3,0)
63.68	1.4613	4.2	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

-0.04679

eV/atom

Energy/atom

-13.65696

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6570

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

1.5625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.2092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1125

smaller = more stable mixing

VEC

11.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (1)

aaahfmav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294845

Reference Citation

The crystal structure and related material properties of ZnCd2Cu3 were obtained from the Materials Project database (MP-ID: mp-3294845, 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_ZnCd2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06210280
_cell_length_b   5.06210216
_cell_length_c   7.90955474
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCd2Cu3
_chemical_formula_sum   'Zn2 Cd4 Cu6'
_cell_volume   175.52722541
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd2  1  0.33333300  0.66666700  0.43631271  1.0
  Cd  Cd3  1  0.66666700  0.33333300  0.56368729  1.0
  Cd  Cd4  1  0.66666700  0.33333300  0.93631271  1.0
  Cd  Cd5  1  0.33333300  0.66666700  0.06368729  1.0
  Cu  Cu6  1  0.82977817  0.17022183  0.25000000  1.0
  Cu  Cu7  1  0.82977817  0.65955834  0.25000000  1.0
  Cu  Cu8  1  0.34044166  0.17022183  0.25000000  1.0
  Cu  Cu9  1  0.17022183  0.82977817  0.75000000  1.0
  Cu  Cu10  1  0.17022183  0.34044166  0.75000000  1.0
  Cu  Cu11  1  0.65955834  0.82977817  0.75000000  1.0

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