Ba(CdAu2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203131 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba(CdAu2)2

MP-ID

mp-3203131

Elements

Sites

Density

12.2792

g/cm³

Volume

155.52

Å³

Cell a

5.9461

Cell b

5.9461

Cell c

5.9461

α Angle

103.41

β Angle

103.41

γ Angle

122.43

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
19.63	4.5219	18.6	(1,0,0)
24.15	3.6849	12.9	(1,-1,1)
31.24	2.8633	33.0	(1,1,-1)
31.31	2.8566	64.2	(2,-1,0)
34.42	2.6057	68.6	(2,-2,0)
35.78	2.5094	41.1	(2,0,-1)
38.63	2.3306	14.4	(2,-2,1)
38.63	2.3306	4.8	(1,-1,2)
39.87	2.2610	17.0	(0,2,0)
39.87	2.2610	51.1	(2,0,-2)
39.93	2.2577	100.0	(2,-1,1)
47.16	1.9271	10.6	(3,-1,-1)
47.21	1.9251	17.5	(3,-2,0)
47.21	1.9251	10.5	(1,0,-3)
49.32	1.8479	1.9	(2,1,-1)
49.47	1.8425	7.5	(2,-2,2)
50.49	1.8075	1.5	(3,-1,0)
52.69	1.7371	9.2	(3,-3,0)
55.64	1.6518	12.7	(3,0,-1)
55.78	1.6480	2.2	(3,-3,1)
55.78	1.6480	2.2	(1,-1,3)
61.52	1.5073	28.4	(3,0,0)
62.54	1.4852	18.5	(4,-2,-1)
62.54	1.4852	18.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.47722

eV/atom

Energy/atom

-38.91285

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9129

eV/atom

Volume/atom

22.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Au · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.7490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6052

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Au-rich Multi-Component

Matrix Element

Au · 0.571

Related Tasks

Related computation task IDs (1)

aaahagjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203131

Reference Citation

The crystal structure and related material properties of Ba(CdAu2)2 were obtained from the Materials Project database (MP-ID: mp-3203131, 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_Ba(CdAu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94607994
_cell_length_b   5.94608013
_cell_length_c   5.94607931
_cell_angle_alpha   103.40776760
_cell_angle_beta   103.40777106
_cell_angle_gamma   122.42807223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CdAu2)2
_chemical_formula_sum   'Ba1 Cd2 Au4'
_cell_volume   155.51877556
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd1  1  0.25000000  0.75000000  0.50000000  1.0
  Cd  Cd2  1  0.75000000  0.25000000  0.50000000  1.0
  Au  Au3  1  0.30814244  0.30814244  0.61628388  1.0
  Au  Au4  1  0.69185756  0.69185756  0.38371612  1.0
  Au  Au5  1  0.69185756  0.30814244  1.00000000  1.0
  Au  Au6  1  0.30814244  0.69185756  0.00000000  1.0

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