TiPdAu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201789 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TiPdAu3

MP-ID

mp-3201789

Elements

Sites

Density

15.1167

g/cm³

Volume

81.86

Å³

Cell a

4.9476

Cell b

4.9476

Cell c

4.9939

α Angle

98.66

β Angle

99.27

γ Angle

133.26

Space Group

Point Group

Crystal System

Monoclinic

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
19.33	4.5921	13.8	(0,0,1)
19.55	4.5417	2.8	(1,-1,0)
26.55	3.3569	4.9	(1,0,-1)
26.60	3.3512	20.5	(1,0,0)
27.54	3.2393	10.4	(1,-1,-1)
27.71	3.2191	2.6	(1,-1,1)
38.54	2.3358	1.3	(0,1,1)
38.64	2.3301	100.0	(1,0,1)
38.77	2.3224	99.4	(2,-1,-1)
38.87	2.3168	6.1	(2,-1,0)
39.69	2.2708	3.4	(2,-2,0)
44.08	2.0543	34.4	(1,-1,-2)
44.32	2.0439	4.0	(1,-1,2)
44.39	2.0406	1.0	(2,-2,-1)
44.63	2.0305	33.2	(2,-2,1)
46.26	1.9624	30.2	(1,1,-1)
48.09	1.8920	2.6	(2,-1,-2)
50.58	1.8046	1.3	(1,1,0)
50.58	1.8046	1.3	(1,1,-2)
54.69	1.6784	3.4	(2,0,-2)
56.15	1.6381	4.4	(0,1,2)
56.27	1.6348	1.2	(1,0,2)
56.79	1.6211	1.1	(3,-2,0)
63.99	1.4550	2.4	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-0.43002

eV/atom

Energy/atom

-37.96063

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9606

eV/atom

Volume/atom

16.37

Å³

c/a Ratio

1.0094

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 · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.312%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3890

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.784

Family

Au-rich Multi-Component

Matrix Element

Au · 0.600

Related Tasks

Related computation task IDs (1)

aaahaejt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201789

Reference Citation

The crystal structure and related material properties of TiPdAu3 were obtained from the Materials Project database (MP-ID: mp-3201789, 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_TiPdAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94758956
_cell_length_b   4.94758924
_cell_length_c   4.99392675
_cell_angle_alpha   98.66025338
_cell_angle_beta   99.27387126
_cell_angle_gamma   133.26326317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPdAu3
_chemical_formula_sum   'Ti1 Pd1 Au3'
_cell_volume   81.85718409
_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
  Ti  Ti0  1  0.00553256  0.99949203  0.00502458  1.0
  Pd  Pd1  1  0.78939563  0.39871752  0.18811116  1.0
  Au  Au2  1  0.20625905  0.60407199  0.81033104  1.0
  Au  Au3  1  0.60002594  0.79441337  0.39443831  1.0
  Au  Au4  1  0.39878682  0.20330509  0.60209291  1.0

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