TaPd5Pt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202937 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TaPd5Pt3

MP-ID

mp-3202937

Elements

Sites

Density

15.7020

g/cm³

Volume

137.30

Å³

Cell a

6.2322

Cell b

6.2322

Cell c

6.2167

α Angle

95.74

β Angle

95.74

γ Angle

143.17

Space Group

Fmm2

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
14.98	5.9130	2.7	(1,-1,0)
15.02	5.8966	15.1	(0,0,1)
21.28	4.1753	2.0	(1,-1,1)
25.00	3.5617	1.7	(1,0,-1)
25.00	3.5617	1.7	(0,1,-1)
30.32	2.9483	1.8	(0,0,2)
33.04	2.7113	3.8	(2,-1,-1)
33.04	2.7113	1.9	(1,-2,1)
33.04	2.7113	1.9	(1,-2,0)
33.92	2.6429	1.2	(2,-2,1)
39.65	2.2730	100.0	(2,-1,-2)
39.65	2.2730	100.0	(1,-2,2)
46.05	1.9710	32.5	(3,-3,0)
46.10	1.9689	32.7	(1,1,-1)
46.19	1.9656	32.4	(0,0,3)
48.71	1.8694	1.7	(3,-3,1)
48.76	1.8675	1.7	(1,1,-2)
50.71	1.8001	2.9	(2,-1,-3)
67.21	1.3930	10.5	(4,-2,-1)
67.21	1.3930	10.5	(2,-4,1)
67.27	1.3918	20.8	(3,-3,3)
67.31	1.3910	10.5	(1,1,-4)
67.31	1.3910	10.5	(1,1,2)
80.91	1.1882	12.4	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.39083

eV/atom

Energy/atom

-35.70830

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7083

eV/atom

Volume/atom

15.26

Å³

c/a Ratio

0.9975

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

Pd · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.4697

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.982%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2323

smaller = more stable mixing

VEC

9.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.556

Related Tasks

Related computation task IDs (1)

aaahagbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202937

Reference Citation

The crystal structure and related material properties of TaPd5Pt3 were obtained from the Materials Project database (MP-ID: mp-3202937, 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_TaPd5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23221890
_cell_length_b   6.23221765
_cell_length_c   6.21666209
_cell_angle_alpha   95.74243919
_cell_angle_beta   95.74244166
_cell_angle_gamma   143.16698111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd5Pt3
_chemical_formula_sum   'Ta1 Pd5 Pt3'
_cell_volume   137.29919094
_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
  Ta  Ta0  1  0.00188955  0.00188955  0.00378010  1.0
  Pd  Pd1  1  0.33124523  0.99934868  0.33059491  1.0
  Pd  Pd2  1  0.99934868  0.33124523  0.33059491  1.0
  Pd  Pd3  1  0.67022968  0.00015177  0.67038146  1.0
  Pd  Pd4  1  0.00015177  0.67022968  0.67038146  1.0
  Pd  Pd5  1  0.33515005  0.33515005  0.67029910  1.0
  Pt  Pt6  1  0.66161399  0.33696665  0.99858164  1.0
  Pt  Pt7  1  0.33696665  0.66161399  0.99858164  1.0
  Pt  Pt8  1  0.66340139  0.66340139  0.32680578  1.0

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