ScCdCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973141 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScCdCu2

MP-ID

mp-973141

Elements

Sites

Density

7.3799

g/cm³

Volume

64.01

Å³

Cell a

4.4900

Cell b

4.4900

Cell c

4.4900

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 8)

2θ	d (Å)	I	hkl
24.28	3.6661	13.7	(1,1,1)
40.17	2.2450	100.0	(2,1,1)
47.49	1.9145	7.0	(2,2,1)
58.11	1.5875	15.8	(2,2,0)
63.90	1.4567	2.8	(3,2,2)
72.99	1.2962	30.5	(3,3,2)
78.23	1.2220	2.1	(3,3,3)
86.75	1.1225	9.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.19307

eV/atom

Energy/atom

-13.49234

eV/atom

Energy above Hull

0.0034

eV/atom

Uncorrected Energy

-13.4923

eV/atom

Volume/atom

16.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

90.970

GPa

G_VRH

37.258

GPa

Young's Modulus E

98.347

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.442

Vickers Hardness Est.

2.843

GPa

Ductility

Brittle

Anisotropy

1.996

Lame λ

66.131

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

0.4367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.384%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2208

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.359

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.631

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.9960

Homogeneous Poisson ν

0.3200

Debye Temperature

297.2

Sound Velocity

2,516.1

m/s

Homogeneity

0.3200

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973141

Reference Citation

The crystal structure and related material properties of ScCdCu2 were obtained from the Materials Project database (MP-ID: mp-973141, 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_ScCdCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48998711
_cell_length_b   4.48998711
_cell_length_c   4.48998711
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdCu2
_chemical_formula_sum   'Sc1 Cd1 Cu2'
_cell_volume   64.00594052
_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  0.75000000  0.75000000  0.75000000  1.0
  Cd  Cd1  1  0.24999900  0.24999900  0.24999900  1.0
  Cu  Cu2  1  0.50000100  0.50000100  0.50000100  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0

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