CdCuSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10685 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CdCuSb

MP-ID

mp-10685

Elements

Sites

Density

7.0215

g/cm³

Volume

70.41

Å³

Cell a

4.6350

Cell b

4.6350

Cell c

4.6350

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 13)

2θ	d (Å)	I	hkl
23.51	3.7844	42.6	(1,1,1)
27.21	3.2774	8.0	(1,1,0)
38.86	2.3175	100.0	(2,1,1)
45.92	1.9764	20.9	(2,2,1)
48.09	1.8922	2.2	(2,2,2)
56.13	1.6387	16.4	(2,2,0)
61.68	1.5038	8.4	(3,2,2)
63.47	1.4657	2.8	(3,2,1)
70.36	1.3380	32.5	(3,3,2)
75.34	1.2615	6.3	(3,3,3)
83.41	1.1587	10.2	(4,2,2)
88.18	1.1080	6.5	(4,3,2)
89.77	1.0925	1.3	(4,3,3)

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Energy Properties

Formation Energy/atom

0.25254

eV/atom

Energy/atom

-18.63349

eV/atom

Energy above Hull

0.3165

eV/atom

Uncorrected Energy

-2.7589

eV/atom

Volume/atom

23.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

55.365

GPa

G_VRH

-58.823

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.323

Pugh Ratio K/G

-0.941

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

11.178

Lame λ

94.580

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.6183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1476

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.063

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

11.1780

Homogeneous Poisson ν

1.3230

Homogeneity

1.3230

Related Tasks

Related computation task IDs (5)

aaadmszu aaadrnbx aaadyknv aaaeqvto aaafssjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10685

Reference Citation

The crystal structure and related material properties of CdCuSb were obtained from the Materials Project database (MP-ID: mp-10685, 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_CdCuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63495767
_cell_length_b   4.63495767
_cell_length_c   4.63495767
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuSb
_chemical_formula_sum   'Cd1 Cu1 Sb1'
_cell_volume   70.40805044
_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
  Cd  Cd0  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb2  1  0.00000000  0.00000000  0.00000000  1.0

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