PaPd4Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248653 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PaPd4Pt

MP-ID

mp-3248653

Elements

Sites

Density

14.0142

g/cm³

Volume

100.93

Å³

Cell a

6.2639

Cell b

6.2639

Cell c

4.1328

α Angle

90.00

β Angle

90.00

γ Angle

141.51

Space Group

Cmmm

Point Group

mmm

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	5.9138	26.4	(1,-1,0)
30.23	2.9569	4.7	(2,-2,0)
31.55	2.8360	18.1	(1,0,1)
38.35	2.3471	100.0	(1,-2,1)
38.35	2.3471	100.0	(2,-1,1)
43.81	2.0664	34.4	(0,0,2)
43.85	2.0648	34.3	(1,1,0)
46.04	1.9713	29.7	(3,-3,0)
46.56	1.9507	3.5	(1,-1,2)
46.59	1.9494	1.7	(0,2,0)
46.59	1.9494	1.7	(2,0,0)
49.59	1.8384	6.2	(3,-2,1)
54.15	1.6938	2.1	(2,-2,2)
54.18	1.6929	1.0	(1,-3,0)
54.18	1.6929	1.0	(3,-1,0)
63.62	1.4626	2.5	(4,-3,1)
63.72	1.4606	22.6	(1,1,2)
65.43	1.4263	20.7	(3,-3,2)
65.46	1.4258	10.4	(2,-4,0)
65.46	1.4258	10.4	(4,-2,0)
65.87	1.4180	1.3	(0,2,2)
65.87	1.4180	1.3	(2,0,2)
72.81	1.2989	1.9	(1,0,3)
76.85	1.2404	26.2	(2,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.72860

eV/atom

Energy/atom

-37.42619

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4262

eV/atom

Volume/atom

16.82

Å³

c/a Ratio

0.6598

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 · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.5139

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2684

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahcvsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248653

Reference Citation

The crystal structure and related material properties of PaPd4Pt were obtained from the Materials Project database (MP-ID: mp-3248653, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PaPd4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26390886
_cell_length_b   6.26390934
_cell_length_c   4.13276570
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.50648409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaPd4Pt
_chemical_formula_sum   'Pa1 Pd4 Pt1'
_cell_volume   100.92980864
_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
  Pa  Pa0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.33652646  0.66347354  0.00000000  1.0
  Pd  Pd2  1  0.66347354  0.33652646  0.00000000  1.0
  Pd  Pd3  1  0.83182803  0.16817197  0.50000000  1.0
  Pd  Pd4  1  0.16817197  0.83182803  0.50000000  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link