MoPd5Pt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200670 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MoPd5Pt3

MP-ID

mp-3200670

Elements

Sites

Density

14.8725

g/cm³

Volume

135.47

Å³

Cell a

6.2227

Cell b

6.2227

Cell c

6.1839

α Angle

95.86

β Angle

95.53

γ Angle

143.40

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
15.00	5.9079	9.9	(1,-1,0)
15.10	5.8670	16.6	(0,0,1)
21.31	4.1694	5.5	(1,-1,1)
25.16	3.5389	5.8	(1,0,0)
25.16	3.5389	5.8	(0,1,-1)
30.26	2.9539	6.8	(2,-2,0)
30.47	2.9335	1.3	(0,0,2)
33.17	2.7011	1.4	(2,-1,0)
33.17	2.7011	1.4	(1,-2,1)
33.20	2.6985	3.8	(2,-1,-1)
33.27	2.6932	3.4	(1,0,1)
33.27	2.6932	3.4	(0,1,-2)
33.30	2.6906	3.0	(0,1,1)
33.30	2.6906	3.0	(1,0,-2)
34.02	2.6351	4.0	(2,-2,-1)
34.17	2.6242	1.7	(1,-1,-2)
39.80	2.2652	100.0	(2,-1,1)
39.80	2.2652	100.0	(1,-2,2)
39.88	2.2605	99.6	(1,-2,-1)
39.88	2.2605	99.6	(2,-1,-2)
43.41	2.0847	2.0	(2,-2,2)
45.77	1.9825	1.3	(0,1,2)
45.77	1.9825	1.3	(1,0,-3)
46.09	1.9693	64.7	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.15548

eV/atom

Energy/atom

-32.97075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.9707

eV/atom

Volume/atom

15.05

Å³

c/a Ratio

0.9938

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

0.6184

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0426

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.415

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)

aaahacss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200670

Reference Citation

The crystal structure and related material properties of MoPd5Pt3 were obtained from the Materials Project database (MP-ID: mp-3200670, 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_MoPd5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22268895
_cell_length_b   6.22268786
_cell_length_c   6.18389157
_cell_angle_alpha   95.85539199
_cell_angle_beta   95.53493408
_cell_angle_gamma   143.39507294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd5Pt3
_chemical_formula_sum   'Mo1 Pd5 Pt3'
_cell_volume   135.46648542
_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
  Mo  Mo0  1  0.00257025  0.00018135  0.00275160  1.0
  Pd  Pd1  1  0.99896171  0.32959218  0.32855389  1.0
  Pd  Pd2  1  0.66383064  0.66465820  0.32848683  1.0
  Pd  Pd3  1  0.33605694  0.33649684  0.67255378  1.0
  Pd  Pd4  1  0.67067160  0.00148253  0.67215114  1.0
  Pd  Pd5  1  0.00028556  0.67001456  0.67029912  1.0
  Pt  Pt6  1  0.65951745  0.33950629  0.99902474  1.0
  Pt  Pt7  1  0.34052274  0.65929727  0.99982001  1.0
  Pt  Pt8  1  0.32758511  0.99877178  0.32635689  1.0

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