MoPd3Pt5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202183 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

MoPd3Pt5

MP-ID

mp-3202183

Elements

Sites

Density

16.9294

g/cm³

Volume

136.40

Å³

Cell a

6.2181

Cell b

6.2181

Cell c

6.2210

α Angle

95.68

β Angle

95.68

γ Angle

143.32

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
15.00	5.9053	9.1	(0,0,1)
25.13	3.5435	1.9	(1,0,-1)
30.27	2.9526	1.6	(0,0,2)
33.17	2.7012	3.9	(2,-1,-1)
33.17	2.7012	1.3	(2,-1,0)
39.74	2.2680	100.0	(2,-1,-2)
39.74	2.2680	33.3	(2,-1,1)
46.11	1.9684	21.8	(0,0,3)
46.14	1.9674	21.6	(3,-3,0)
46.41	1.9567	21.6	(1,1,-1)
67.29	1.3915	6.9	(3,-3,-3)
67.29	1.3915	6.9	(3,-3,3)
67.49	1.3877	7.0	(1,1,-4)
67.49	1.3877	7.0	(1,1,2)
67.51	1.3874	6.9	(2,-4,1)
67.51	1.3874	6.9	(4,-2,-1)
81.06	1.1863	4.2	(2,-1,-5)
81.06	1.1863	8.3	(1,-2,5)
81.06	1.1863	4.2	(2,-1,4)
81.10	1.1859	4.1	(4,-5,-1)
81.10	1.1859	8.2	(5,-4,-2)
81.10	1.1859	4.1	(5,-4,1)
81.49	1.1812	8.4	(3,0,-3)
81.49	1.1812	4.2	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.18622

eV/atom

Energy/atom

-39.34088

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3409

eV/atom

Volume/atom

15.16

Å³

c/a Ratio

1.0005

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

0.6211

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0462

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.897

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)

aaahaeyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202183

Reference Citation

The crystal structure and related material properties of MoPd3Pt5 were obtained from the Materials Project database (MP-ID: mp-3202183, 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_MoPd3Pt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21809727
_cell_length_b   6.21809815
_cell_length_c   6.22101767
_cell_angle_alpha   95.68041679
_cell_angle_beta   95.68044432
_cell_angle_gamma   143.31648407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd3Pt5
_chemical_formula_sum   'Mo1 Pd3 Pt5'
_cell_volume   136.40054665
_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  0.00439660  0.00439660  0.00879320  1.0
  Pd  Pd1  1  0.33673223  0.33673223  0.67346447  1.0
  Pd  Pd2  1  0.67090788  0.00041426  0.67132013  1.0
  Pd  Pd3  1  0.00041326  0.67090688  0.67132013  1.0
  Pt  Pt4  1  0.65876212  0.33802116  0.99678328  1.0
  Pt  Pt5  1  0.33802216  0.65876312  0.99678428  1.0
  Pt  Pt6  1  0.32942033  0.99896854  0.32838887  1.0
  Pt  Pt7  1  0.99896854  0.32942033  0.32838887  1.0
  Pt  Pt8  1  0.66237789  0.66237789  0.32475477  1.0

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