Zn2CuPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-971827 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zn2CuPt

MP-ID

mp-971827

Elements

Sites

Density

11.9847

g/cm³

Volume

53.96

Å³

Cell a

4.2416

Cell b

4.2416

Cell c

4.2416

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

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
25.72	3.4633	22.8	(1,1,1)
29.79	2.9993	11.1	(1,1,0)
42.63	2.1208	100.0	(2,1,1)
50.46	1.8086	11.8	(2,2,1)
52.87	1.7316	3.2	(2,2,2)
61.87	1.4996	16.1	(2,2,0)
68.14	1.3762	5.1	(3,2,2)
70.16	1.3413	4.2	(3,2,1)
78.04	1.2244	32.2	(3,3,2)
83.80	1.1544	4.1	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.34362

eV/atom

Energy/atom

-3.51607

eV/atom

Energy above Hull

0.0066

eV/atom

Uncorrected Energy

-20.4136

eV/atom

Volume/atom

13.49

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

142.949

GPa

G_VRH

3.265

GPa

Young's Modulus E

9.721

GPa

Poisson Ratio ν

0.489

Pugh Ratio K/G

43.782

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-11.200

Lame λ

140.772

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

0.5441

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2578

smaller = more stable mixing

VEC

11.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.004

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-11.2000

Homogeneous Poisson ν

0.4890

Debye Temperature

74.7

Sound Velocity

597.2

m/s

Homogeneity

0.4890

Related Tasks

Related computation task IDs (5)

aaadnqbt aaaduuow aaaeheeq aaaetqht aaafxcau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971827

Reference Citation

The crystal structure and related material properties of Zn2CuPt were obtained from the Materials Project database (MP-ID: mp-971827, 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_Zn2CuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24159755
_cell_length_b   4.24159755
_cell_length_c   4.24159755
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuPt
_chemical_formula_sum   'Zn2 Cu1 Pt1'
_cell_volume   53.96017885
_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  0.00000000  0.00000000  -0.00000000  1.0
  Zn  Zn1  1  0.50000100  0.50000100  0.50000100  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Pt  Pt3  1  0.74999900  0.74999900  0.74999900  1.0

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