Cd2AgAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31170 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cd2AgAu

MP-ID

mp-31170

Elements

Sites

Density

11.6669

g/cm³

Volume

75.39

Å³

Cell a

4.7417

Cell b

4.7417

Cell c

4.7417

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 24)

2θ	d (Å)	I	hkl
22.97	3.8716	5.6	(1,0,0)
22.97	3.8716	5.6	(1,1,1)
26.59	3.3529	3.6	(1,0,1)
26.59	3.3529	1.8	(1,1,0)
37.95	2.3709	66.7	(1,1,2)
37.95	2.3709	100.0	(1,-1,0)
37.95	2.3709	33.3	(1,2,1)
44.83	2.0219	3.3	(2,0,1)
44.83	2.0219	1.7	(1,2,2)
44.83	2.0219	1.1	(2,2,1)
54.76	1.6765	22.5	(2,0,2)
54.76	1.6765	11.2	(2,2,0)
60.15	1.5384	1.0	(2,0,-1)
60.15	1.5384	1.0	(3,1,1)
61.88	1.4995	1.0	(2,1,-1)
68.56	1.3688	5.6	(0,1,3)
68.56	1.3688	16.9	(1,0,3)
68.56	1.3688	28.2	(3,1,0)
68.56	1.3688	5.6	(0,3,1)
68.56	1.3688	11.3	(3,3,2)
81.13	1.1854	7.2	(2,2,4)
81.13	1.1854	3.6	(2,-2,0)
81.13	1.1854	7.2	(0,2,-2)
81.13	1.1854	3.6	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.15191

eV/atom

Energy/atom

-28.18961

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1896

eV/atom

Volume/atom

18.85

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

82.477

GPa

G_VRH

13.904

GPa

Young's Modulus E

39.493

GPa

Poisson Ratio ν

0.420

Pugh Ratio K/G

5.932

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

129.463

Lame λ

73.208

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 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

0.6022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3475

smaller = more stable mixing

VEC

11.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.494

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

129.4630

Homogeneous Poisson ν

0.4200

Debye Temperature

138.6

Sound Velocity

1,239.2

m/s

Homogeneity

0.4200

Related Tasks

Related computation task IDs (5)

aaadmhvo aaadsxym aaaegusf aaaerdyt aaafxglh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31170

Reference Citation

The crystal structure and related material properties of Cd2AgAu were obtained from the Materials Project database (MP-ID: mp-31170, 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_Cd2AgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74170621
_cell_length_b   4.74170534
_cell_length_c   4.74170727
_cell_angle_alpha   60.00000103
_cell_angle_beta   60.00000702
_cell_angle_gamma   60.00001116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2AgAu
_chemical_formula_sum   'Cd2 Ag1 Au1'
_cell_volume   75.38570652
_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
  Cd  Cd1  1  0.75000000  0.75000000  0.75000000  1.0
  Ag  Ag2  1  0.00000000  0.00000000  -0.00000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.50000000  1.0

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