ScZnCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867896 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScZnCu2

MP-ID

mp-867896

Elements

Sites

Density

6.8334

g/cm³

Volume

57.70

Å³

Cell a

4.3375

Cell b

4.3375

Cell c

4.3375

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 6)

2θ	d (Å)	I	hkl
25.15	3.5415	2.7	(1,1,1)
29.12	3.0671	1.0	(1,1,0)
41.64	2.1687	100.0	(2,1,1)
49.27	1.8495	1.5	(2,2,1)
60.36	1.5335	15.4	(2,2,0)
76.00	1.2521	29.5	(3,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.25538

eV/atom

Energy/atom

-4.20303

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7479

eV/atom

Volume/atom

14.43

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

99.218

GPa

G_VRH

28.575

GPa

Young's Modulus E

78.216

GPa

Poisson Ratio ν

0.369

Pugh Ratio K/G

3.472

Vickers Hardness Est.

0.313

GPa

Ductility

Brittle

Anisotropy

0.941

Lame λ

80.168

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

0.4156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2225

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.157

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

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9410

Homogeneous Poisson ν

0.3690

Debye Temperature

281.8

Sound Velocity

2,304.9

m/s

Homogeneity

0.3690

Related Tasks

Related computation task IDs (5)

aaacibnk aaadwmda aaaehjuz aaaetirc aaafjczs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867896

Reference Citation

The crystal structure and related material properties of ScZnCu2 were obtained from the Materials Project database (MP-ID: mp-867896, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ScZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33747981
_cell_length_b   4.33747981
_cell_length_c   4.33747981
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnCu2
_chemical_formula_sum   'Sc1 Zn1 Cu2'
_cell_volume   57.70286838
_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
  Sc  Sc0  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  -0.00000000  -0.00000000  -0.00000000  1.0

Get direct link