Mo(Pd3Pt)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202979 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Mo(Pd3Pt)2

MP-ID

mp-3202979

Elements

Sites

Density

13.8038

g/cm³

Volume

135.29

Å³

Cell a

6.2124

Cell b

6.2124

Cell c

6.1909

α Angle

95.69

β Angle

95.69

γ Angle

143.37

Space Group

Fmmm

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
15.02	5.8977	1.2	(1,-1,0)
15.08	5.8751	12.3	(0,0,1)
21.35	4.1623	1.7	(1,-1,1)
25.19	3.5350	1.4	(0,1,0)
25.19	3.5350	4.2	(1,0,-1)
30.31	2.9489	2.1	(2,-2,0)
30.43	2.9375	1.1	(0,0,2)
33.22	2.6966	1.3	(1,-2,0)
33.22	2.6966	3.9	(2,-1,-1)
33.28	2.6922	3.2	(1,0,1)
34.02	2.6355	2.4	(2,-2,1)
39.86	2.2618	100.0	(1,-2,-1)
39.86	2.2618	100.0	(1,-2,2)
45.71	1.9848	1.3	(1,0,2)
46.18	1.9659	32.2	(3,-3,0)
46.36	1.9584	32.4	(0,0,3)
46.52	1.9522	32.3	(1,1,-1)
48.85	1.8643	1.2	(3,-3,1)
49.18	1.8526	1.4	(1,1,0)
50.96	1.7921	1.7	(1,-2,-2)
50.96	1.7921	1.7	(2,-1,2)
67.51	1.3874	10.2	(3,-3,-3)
67.51	1.3874	10.2	(3,-3,3)
67.63	1.3853	10.2	(2,-4,1)

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Energy Properties

Formation Energy/atom

-0.13840

eV/atom

Energy/atom

-29.78397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7840

eV/atom

Volume/atom

15.03

Å³

c/a Ratio

0.9965

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.6335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0377

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.211

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

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahagdn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202979

Reference Citation

The crystal structure and related material properties of Mo(Pd3Pt)2 were obtained from the Materials Project database (MP-ID: mp-3202979, 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(Pd3Pt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21243733
_cell_length_b   6.21243776
_cell_length_c   6.19093870
_cell_angle_alpha   95.68699814
_cell_angle_beta   95.68701353
_cell_angle_gamma   143.36927679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(Pd3Pt)2
_chemical_formula_sum   'Mo1 Pd6 Pt2'
_cell_volume   135.28848365
_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  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.32905869  0.99873177  0.32779047  1.0
  Pd  Pd2  1  0.67094131  0.00126823  0.67220953  1.0
  Pd  Pd3  1  0.99873177  0.32905869  0.32779047  1.0
  Pd  Pd4  1  0.00126823  0.67094131  0.67220953  1.0
  Pd  Pd5  1  0.33603794  0.33603794  0.67207387  1.0
  Pd  Pd6  1  0.66396206  0.66396206  0.32792613  1.0
  Pt  Pt7  1  0.65980186  0.34019814  1.00000000  1.0
  Pt  Pt8  1  0.34019814  0.65980186  0.00000000  1.0

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