Pd4Pt4W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201417 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Pd4Pt4W

MP-ID

mp-3201417

Elements

Sites

Density

16.9930

g/cm³

Volume

135.82

Å³

Cell a

6.1983

Cell b

6.1983

Cell c

6.2147

α Angle

95.61

β Angle

95.81

γ Angle

143.18

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
15.02	5.8983	6.7	(0,0,1)
15.06	5.8810	2.7	(1,-1,0)
21.36	4.1606	3.7	(1,-1,1)
25.14	3.5427	1.8	(1,0,0)
25.14	3.5427	1.8	(0,1,-1)
30.31	2.9492	2.5	(0,0,2)
33.21	2.6979	3.3	(1,-2,0)
33.23	2.6962	2.3	(1,-2,1)
34.04	2.6337	1.1	(2,-2,-1)
39.77	2.2663	50.1	(1,-2,-1)
39.77	2.2663	50.1	(2,-1,-2)
39.83	2.2633	100.0	(2,-1,1)
46.17	1.9661	32.5	(0,0,3)
46.31	1.9604	32.4	(3,-3,0)
46.38	1.9577	32.7	(1,1,-1)
67.39	1.3896	10.4	(3,-3,-3)
67.52	1.3873	10.4	(1,1,2)
67.52	1.3873	10.4	(1,1,-4)
67.54	1.3869	10.4	(3,-3,3)
67.63	1.3852	10.5	(2,-4,1)
67.63	1.3852	10.5	(4,-2,-1)
81.13	1.1855	6.1	(1,-2,-4)
81.13	1.1855	6.1	(2,-1,-5)
81.24	1.1842	6.1	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.18259

eV/atom

Energy/atom

-38.97820

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9782

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

1.0026

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 · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.6657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0533

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.444

Related Tasks

Related computation task IDs (1)

aaahadvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201417

Reference Citation

The crystal structure and related material properties of Pd4Pt4W were obtained from the Materials Project database (MP-ID: mp-3201417, 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_Pd4Pt4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19832462
_cell_length_b   6.19832505
_cell_length_c   6.21470276
_cell_angle_alpha   95.60875138
_cell_angle_beta   95.81091911
_cell_angle_gamma   143.17723439
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd4Pt4W
_chemical_formula_sum   'Pd4 Pt4 W1'
_cell_volume   135.81574122
_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  0.33642815  0.66068767  0.99711582  1.0
  Pd  Pd1  1  0.66124308  0.33589441  0.99713749  1.0
  Pd  Pd2  1  0.33829309  0.33993098  0.67822407  1.0
  Pd  Pd3  1  0.67195122  0.99948364  0.67143585  1.0
  Pt  Pt4  1  0.99871806  0.67428240  0.67300047  1.0
  Pt  Pt5  1  0.99966135  0.32859555  0.32825690  1.0
  Pt  Pt6  1  0.32947165  0.00005015  0.32951981  1.0
  Pt  Pt7  1  0.65944071  0.65983065  0.31927036  1.0
  W  W8  1  0.00479369  0.00124553  0.00603922  1.0

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