Pd7PtW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200732 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Pd7PtW

MP-ID

mp-3200732

Elements

Sites

Density

13.8356

g/cm³

Volume

134.89

Å³

Cell a

6.1863

Cell b

6.1863

Cell c

6.1999

α Angle

95.70

β Angle

95.70

γ Angle

143.20

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
15.06	5.8844	2.8	(0,0,1)
15.09	5.8701	8.6	(1,-1,0)
21.38	4.1558	2.3	(1,-1,1)
25.20	3.5343	1.2	(0,1,0)
33.26	2.6937	1.7	(1,0,1)
33.26	2.6937	1.7	(1,0,-2)
39.90	2.2596	33.3	(2,-1,1)
39.90	2.2596	100.0	(1,-2,-1)
46.29	1.9615	21.5	(0,0,3)
46.41	1.9567	21.6	(3,-3,0)
46.51	1.9525	21.6	(1,1,-1)
51.01	1.7905	1.2	(3,-2,1)
51.01	1.7905	1.2	(3,-2,-2)
67.63	1.3853	6.8	(3,-3,3)
67.63	1.3853	6.8	(3,-3,-3)
67.71	1.3838	6.8	(1,1,2)
67.71	1.3838	6.8	(1,1,-4)
67.81	1.3821	13.7	(4,-2,-1)
81.41	1.1821	4.0	(2,-1,4)
81.41	1.1821	4.0	(1,-2,-4)
81.41	1.1821	7.9	(2,-1,-5)
81.59	1.1800	4.0	(5,-4,1)
81.59	1.1800	12.1	(5,-4,-2)
81.74	1.1781	4.1	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.13015

eV/atom

Energy/atom

-29.41667

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4167

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

1.0022

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 · 0.778

Element Family

4d-TM

Solute Fraction

0.222

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6837

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6846

J/mol·K

Ω Parameter

0.6972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.605%

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

-16.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6224

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.671

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.778

Related Tasks

Related computation task IDs (1)

aaahacvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200732

Reference Citation

The crystal structure and related material properties of Pd7PtW were obtained from the Materials Project database (MP-ID: mp-3200732, 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_Pd7PtW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18626393
_cell_length_b   6.18626353
_cell_length_c   6.19987572
_cell_angle_alpha   95.70434197
_cell_angle_beta   95.70433615
_cell_angle_gamma   143.20390655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd7PtW
_chemical_formula_sum   'Pd7 Pt1 W1'
_cell_volume   134.88509868
_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  0.33622225  0.66155277  0.99777502  1.0
  Pd  Pd1  1  0.66155277  0.33622225  0.99777502  1.0
  Pd  Pd2  1  0.33838558  0.33838558  0.67677116  1.0
  Pd  Pd3  1  0.67304346  0.99890450  0.67194796  1.0
  Pd  Pd4  1  0.99890450  0.67304346  0.67194796  1.0
  Pd  Pd5  1  0.00027034  0.32956582  0.32983716  1.0
  Pd  Pd6  1  0.32956582  0.00027034  0.32983716  1.0
  Pt  Pt7  1  0.65940456  0.65940456  0.31880912  1.0
  W  W8  1  0.00264973  0.00264973  0.00530046  1.0

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