ThPd2Au3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248042 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ThPd2Au3

MP-ID

mp-3248042

Elements

Sites

Density

15.0546

g/cm³

Volume

114.25

Å³

Cell a

5.4376

Cell b

5.4376

Cell c

5.4376

α Angle

120.17

β Angle

119.15

γ Angle

90.59

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
19.86	4.4694	4.8	(0,1,-1)
20.07	4.4245	2.9	(1,0,-1)
23.25	3.8252	6.7	(1,1,-1)
32.52	2.7535	29.6	(1,-1,1)
32.95	2.7185	14.1	(1,1,-2)
32.95	2.7185	42.2	(1,1,0)
33.03	2.7118	4.6	(1,-1,-1)
38.51	2.3378	13.6	(0,1,-2)
38.51	2.3378	40.8	(1,0,1)
38.84	2.3184	100.0	(1,0,-2)
38.92	2.3140	47.3	(1,2,-2)
39.03	2.3077	27.8	(2,1,-2)
40.36	2.2347	35.9	(0,2,-2)
40.79	2.2123	32.2	(2,0,-2)
47.03	1.9321	2.1	(0,0,2)
47.54	1.9126	1.1	(2,2,-2)
51.95	1.7603	1.3	(2,1,-3)
53.11	1.7246	2.5	(3,-1,-1)
58.29	1.5829	8.5	(0,2,-3)
58.29	1.5829	2.8	(3,-1,0)
58.94	1.5669	11.0	(2,0,-3)
59.11	1.5630	5.6	(3,1,-3)
59.11	1.5630	5.6	(1,3,-1)
62.27	1.4910	25.6	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.66733

eV/atom

Energy/atom

-45.85917

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.8592

eV/atom

Volume/atom

19.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.019%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4386

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (1)

aaahcuus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248042

Reference Citation

The crystal structure and related material properties of ThPd2Au3 were obtained from the Materials Project database (MP-ID: mp-3248042, 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_ThPd2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43757727
_cell_length_b   5.43757731
_cell_length_c   5.43757759
_cell_angle_alpha   120.17002582
_cell_angle_beta   119.15416209
_cell_angle_gamma   90.58850115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPd2Au3
_chemical_formula_sum   'Th1 Pd2 Au3'
_cell_volume   114.24755450
_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
  Th  Th0  1  0.00469546  0.00469546  0.00000000  1.0
  Pd  Pd1  1  0.62391711  0.37428938  0.24962673  1.0
  Pd  Pd2  1  0.12466265  0.37428938  0.75037327  1.0
  Au  Au3  1  0.62306618  0.37424274  0.75117756  1.0
  Au  Au4  1  0.62306618  0.87188862  0.24882244  1.0
  Au  Au5  1  0.25059341  0.75059341  0.50000000  1.0

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