KCd12Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292334 · Space group: Fm-3c (#226)

Materials Project API

Basic Information

Formula

KCd12Au

MP-ID

mp-3292334

Elements

Sites

Density

8.0167

g/cm³

Volume

656.62

Å³

Cell a

9.7561

Cell b

9.7561

Cell c

9.7488

α Angle

60.02

β Angle

60.02

γ Angle

60.05

Space Group

Fm-3c

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
12.83	6.8986	100.0	(1,0,1)
12.83	6.8986	50.0	(1,1,0)
22.31	3.9849	1.2	(0,2,0)
22.31	3.9849	1.2	(2,0,0)
22.33	3.9809	2.4	(0,0,2)
25.83	3.4493	3.4	(2,0,2)
25.83	3.4493	1.7	(2,2,0)
28.92	3.0870	1.6	(2,-1,1)
28.94	3.0851	1.6	(1,-1,2)
28.94	3.0851	1.6	(3,1,2)
28.94	3.0851	1.6	(1,2,-1)
28.94	3.0851	1.6	(3,2,1)
28.96	3.0833	1.5	(2,1,3)
31.76	2.8178	24.1	(1,-2,1)
31.76	2.8178	24.1	(3,0,1)
31.76	2.8170	12.2	(1,3,0)
31.76	2.8170	12.2	(3,1,0)
31.78	2.8156	24.1	(1,1,-2)
31.79	2.8149	24.4	(1,0,3)
31.79	2.8149	24.4	(3,2,3)
36.82	2.4409	1.4	(2,-2,0)
36.85	2.4390	3.1	(0,2,-2)
36.85	2.4390	3.1	(4,2,2)
36.88	2.4372	1.6	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.12149

eV/atom

Energy/atom

-21.39742

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3974

eV/atom

Volume/atom

23.45

Å³

c/a Ratio

0.9993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.857

Element Family

4d-TM

Solute Fraction

0.143

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5091

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.2330

J/mol·K

Ω Parameter

0.6215

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3251

smaller = more stable mixing

VEC

11.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.283

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4634

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.661

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.857

Related Tasks

Related computation task IDs (1)

aaahfiig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292334

Reference Citation

The crystal structure and related material properties of KCd12Au were obtained from the Materials Project database (MP-ID: mp-3292334, 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…

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Raw CIF Data

# generated using pymatgen
data_KCd12Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75607432
_cell_length_b   9.75607805
_cell_length_c   9.74879057
_cell_angle_alpha   60.02470645
_cell_angle_beta   60.02469379
_cell_angle_gamma   60.04974049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCd12Au
_chemical_formula_sum   'K2 Cd24 Au2'
_cell_volume   656.61569820
_cell_formula_units_Z   2
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
  K  K0  1  0.25000000  0.25000000  0.25000000  1.0
  K  K1  1  0.75000000  0.75000000  0.75000000  1.0
  Cd  Cd2  1  0.44113565  0.20091261  0.79923927  1.0
  Cd  Cd3  1  0.94113565  0.70091261  0.05871247  1.0
  Cd  Cd4  1  0.70091261  0.94113565  0.29923927  1.0
  Cd  Cd5  1  0.29894858  0.70105142  0.94089906  1.0
  Cd  Cd6  1  0.94157033  0.05842967  0.29947077  1.0
  Cd  Cd7  1  0.70050056  0.05909832  0.94149293  1.0
  Cd  Cd8  1  0.29949944  0.94090168  0.05850707  1.0
  Cd  Cd9  1  0.79949944  0.44090168  0.20109181  1.0
  Cd  Cd10  1  0.20105142  0.79894858  0.44089906  1.0
  Cd  Cd11  1  0.44157033  0.55842967  0.20052923  1.0
  Cd  Cd12  1  0.44090168  0.79949944  0.55850707  1.0
  Cd  Cd13  1  0.20050056  0.55909832  0.79890819  1.0
  Cd  Cd14  1  0.55842967  0.44157033  0.79947077  1.0
  Cd  Cd15  1  0.55909832  0.20050056  0.44149293  1.0
  Cd  Cd16  1  0.79894858  0.20105142  0.55910094  1.0
  Cd  Cd17  1  0.05842967  0.94157033  0.70052923  1.0
  Cd  Cd18  1  0.05886435  0.29908739  0.94128753  1.0
  Cd  Cd19  1  0.94090168  0.29949944  0.70109281  1.0
  Cd  Cd20  1  0.05909832  0.70050056  0.29890719  1.0
  Cd  Cd21  1  0.29908739  0.05886435  0.70076073  1.0
  Cd  Cd22  1  0.70105142  0.29894858  0.05910094  1.0
  Cd  Cd23  1  0.20091261  0.44113565  0.55871247  1.0
  Cd  Cd24  1  0.79908739  0.55886435  0.44128753  1.0
  Cd  Cd25  1  0.55886435  0.79908739  0.20076073  1.0
  Au  Au26  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au27  1  0.50000000  0.50000000  0.50000000  1.0

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