Pd3Pt5W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200847 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Pd3Pt5W

MP-ID

mp-3200847

Elements

Sites

Density

18.0364

g/cm³

Volume

136.12

Å³

Cell a

6.2191

Cell b

6.2191

Cell c

6.2009

α Angle

95.72

β Angle

95.72

γ Angle

143.26

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
15.01	5.9022	2.1	(1,-1,0)
21.32	4.1666	3.1	(1,-1,1)
25.10	3.5474	2.5	(1,0,0)
30.29	2.9511	1.7	(2,-2,0)
33.19	2.6992	1.5	(1,0,1)
33.19	2.6992	1.5	(1,0,-2)
34.06	2.6326	1.2	(1,-1,2)
39.77	2.2665	100.0	(2,-1,1)
39.77	2.2665	33.3	(2,-1,-2)
45.51	1.9932	1.0	(3,-2,0)
46.14	1.9674	21.6	(3,-3,0)
46.30	1.9610	21.6	(0,0,3)
46.32	1.9602	21.8	(1,1,-1)
67.43	1.3889	13.9	(3,-3,3)
67.45	1.3886	7.0	(2,-4,1)
67.45	1.3886	7.0	(4,-2,-1)
67.57	1.3863	7.0	(1,1,2)
67.57	1.3863	7.0	(1,1,-4)
81.12	1.1856	12.4	(5,-4,1)
81.12	1.1856	4.1	(5,-4,-2)
81.35	1.1828	8.3	(2,-1,4)
81.35	1.1828	4.2	(1,-2,5)
81.35	1.1828	4.2	(2,-1,-5)
81.38	1.1825	4.3	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.19549

eV/atom

Energy/atom

-42.16079

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.1608

eV/atom

Volume/atom

15.12

Å³

c/a Ratio

0.9971

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

Pt · 0.556

Element Family

5d-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

0.6797

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0503

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.681

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

Pt-rich Multi-Component

Matrix Element

Pt · 0.556

Related Tasks

Related computation task IDs (1)

aaahaczn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200847

Reference Citation

The crystal structure and related material properties of Pd3Pt5W were obtained from the Materials Project database (MP-ID: mp-3200847, 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_Pd3Pt5W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21913501
_cell_length_b   6.21913546
_cell_length_c   6.20087272
_cell_angle_alpha   95.71809726
_cell_angle_beta   95.71808820
_cell_angle_gamma   143.25605846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3Pt5W
_chemical_formula_sum   'Pd3 Pt5 W1'
_cell_volume   136.12157414
_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
  Pd  Pd0  1  0.33848204  0.33663662  0.67511867  1.0
  Pd  Pd1  1  0.66336338  0.66151796  0.32488133  1.0
  Pd  Pd2  1  0.66107405  0.33892595  0.00000000  1.0
  Pt  Pt3  1  0.34090571  0.65909429  1.00000000  1.0
  Pt  Pt4  1  0.99974280  0.32901395  0.32875675  1.0
  Pt  Pt5  1  0.00071446  0.67366694  0.67438140  1.0
  Pt  Pt6  1  0.67098605  0.00025720  0.67124325  1.0
  Pt  Pt7  1  0.32633306  0.99928554  0.32561860  1.0
  W  W8  1  0.99839846  0.00160154  0.00000000  1.0

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