CdAg2Au

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983602 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CdAg2Au

MP-ID

mp-983602

Elements

Sites

Density

12.0924

g/cm³

Volume

72.11

Å³

Cell a

4.6720

Cell b

4.6720

Cell c

4.6720

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 19)

2θ	d (Å)	I	hkl
23.32	3.8147	2.7	(1,1,1)
23.32	3.8147	8.2	(1,0,0)
26.99	3.3036	6.5	(1,1,0)
38.54	2.3360	100.0	(2,1,1)
38.54	2.3360	100.0	(1,0,-1)
45.53	1.9921	1.6	(2,2,1)
45.53	1.9921	3.2	(2,1,0)
45.53	1.9921	1.6	(1,1,-1)
47.68	1.9073	1.6	(2,0,0)
55.64	1.6518	33.5	(2,2,0)
61.14	1.5158	1.4	(2,0,-1)
62.91	1.4774	1.5	(3,2,1)
62.91	1.4774	1.5	(2,1,-1)
69.72	1.3487	16.8	(3,3,2)
69.72	1.3487	33.6	(3,1,0)
69.72	1.3487	16.8	(2,-1,-1)
82.61	1.1680	10.7	(4,2,2)
82.61	1.1680	10.7	(2,0,-2)
87.30	1.1168	1.2	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.08855

eV/atom

Energy/atom

-28.43897

eV/atom

Energy above Hull

0.0276

eV/atom

Uncorrected Energy

-28.4390

eV/atom

Volume/atom

18.03

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

91.245

GPa

G_VRH

-20.126

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.619

Pugh Ratio K/G

-4.534

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.701

Lame λ

104.662

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.500

Element Family

4d-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

0.8011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.080%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3144

smaller = more stable mixing

VEC

11.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.660

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.7010

Homogeneous Poisson ν

0.6190

Homogeneity

0.6190

Related Tasks

Related computation task IDs (5)

aaadoavx aaadwjiq aaaelqmm aaaethxo aaafxend

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983602

Reference Citation

The crystal structure and related material properties of CdAg2Au were obtained from the Materials Project database (MP-ID: mp-983602, 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_CdAg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67199060
_cell_length_b   4.67199059
_cell_length_c   4.67199062
_cell_angle_alpha   59.99997857
_cell_angle_beta   59.99997872
_cell_angle_gamma   59.99997882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Au
_chemical_formula_sum   'Cd1 Ag2 Au1'
_cell_volume   72.10919956
_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  0.75000083  0.75000084  0.75000083  1.0
  Ag  Ag1  1  0.49999919  0.49999918  0.49999917  1.0
  Ag  Ag2  1  0.00000005  0.00000005  0.00000005  1.0
  Au  Au3  1  0.24999993  0.24999993  0.24999995  1.0

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