Mo(PdPt3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202939 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Mo(PdPt3)2

MP-ID

mp-3202939

Elements

Sites

Density

17.9539

g/cm³

Volume

136.82

Å³

Cell a

6.2194

Cell b

6.2194

Cell c

6.2251

α Angle

95.71

β Angle

95.71

γ Angle

143.22

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	5.9078	10.1	(0,0,1)
21.28	4.1753	3.3	(1,-1,-1)
21.28	4.1753	3.3	(1,-1,1)
25.07	3.5515	4.2	(1,0,-1)
25.07	3.5515	4.2	(0,1,-1)
25.07	3.5515	8.3	(1,0,0)
30.26	2.9539	2.5	(0,0,2)
33.12	2.7046	1.6	(2,-1,-1)
33.12	2.7046	3.3	(1,-2,1)
33.12	2.7046	1.6	(2,-1,0)
33.94	2.6415	1.8	(1,-1,-2)
33.94	2.6415	1.8	(1,-1,2)
33.96	2.6399	2.1	(2,-2,-1)
33.96	2.6399	2.1	(2,-2,1)
39.70	2.2704	100.0	(2,-1,-2)
39.70	2.2703	100.0	(1,-2,2)
39.70	2.2703	100.0	(1,-2,-1)
39.70	2.2703	100.0	(2,-1,1)
43.34	2.0877	1.6	(2,-2,-2)
43.34	2.0877	1.6	(2,-2,2)
46.09	1.9693	65.2	(0,0,3)
46.14	1.9673	64.9	(3,-3,0)
46.27	1.9620	65.2	(1,1,-1)
60.25	1.5361	1.3	(3,-4,1)

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Energy Properties

Formation Energy/atom

-0.19626

eV/atom

Energy/atom

-42.52061

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5206

eV/atom

Volume/atom

15.20

Å³

c/a Ratio

1.0009

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.6359

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.600%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0453

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.175

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahagbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202939

Reference Citation

The crystal structure and related material properties of Mo(PdPt3)2 were obtained from the Materials Project database (MP-ID: mp-3202939, 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_Mo(PdPt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21936490
_cell_length_b   6.21936463
_cell_length_c   6.22511447
_cell_angle_alpha   95.70620530
_cell_angle_beta   95.70630024
_cell_angle_gamma   143.22188774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(PdPt3)2
_chemical_formula_sum   'Mo1 Pd2 Pt6'
_cell_volume   136.81782144
_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  0.00155575  0.00155575  0.00311049  1.0
  Pd  Pd1  1  0.66991454  0.00021730  0.67013085  1.0
  Pd  Pd2  1  0.00021730  0.66991454  0.67013085  1.0
  Pt  Pt3  1  0.66060048  0.33793983  0.99853930  1.0
  Pt  Pt4  1  0.33793983  0.66060048  0.99853930  1.0
  Pt  Pt5  1  0.32869712  0.99989978  0.32859590  1.0
  Pt  Pt6  1  0.99989978  0.32869612  0.32859590  1.0
  Pt  Pt7  1  0.66242178  0.66242178  0.32484256  1.0
  Pt  Pt8  1  0.33875642  0.33875642  0.67751284  1.0

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