Mo(PdPt)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200941 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Mo(PdPt)4

MP-ID

mp-3200941

Elements

Sites

Density

15.9217

g/cm³

Volume

135.79

Å³

Cell a

6.2329

Cell b

6.2329

Cell c

6.1871

α Angle

95.68

β Angle

95.68

γ Angle

143.46

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
14.97	5.9187	5.4	(1,-1,0)
15.09	5.8704	9.5	(0,0,1)
21.32	4.1680	1.4	(1,-1,1)
25.17	3.5385	1.8	(1,0,-1)
25.17	3.5385	1.8	(1,0,0)
30.20	2.9594	4.0	(2,-2,0)
30.45	2.9352	1.1	(0,0,2)
33.15	2.7021	2.3	(2,-1,-1)
33.15	2.7021	2.3	(2,-1,0)
33.27	2.6929	3.8	(1,0,-2)
33.27	2.6929	3.8	(1,0,1)
33.92	2.6426	1.5	(2,-2,1)
39.81	2.2646	100.0	(2,-1,-2)
39.81	2.2646	100.0	(2,-1,1)
46.00	1.9729	32.6	(3,-3,0)
46.40	1.9568	32.3	(0,0,3)
46.47	1.9540	32.4	(1,1,-1)
48.69	1.8701	1.0	(3,-3,1)
50.93	1.7930	1.3	(2,-1,-3)
50.93	1.7930	1.3	(2,-1,2)
56.43	1.6306	1.5	(3,-1,-1)
64.60	1.4427	1.5	(4,-3,-2)
64.60	1.4427	1.5	(4,-3,1)
67.41	1.3893	20.6	(3,-3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.17181

eV/atom

Energy/atom

-36.15677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1568

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

0.9926

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 · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.6147

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.720%

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

-26.643

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.444

Related Tasks

Related computation task IDs (1)

aaahaddd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200941

Reference Citation

The crystal structure and related material properties of Mo(PdPt)4 were obtained from the Materials Project database (MP-ID: mp-3200941, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mo(PdPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23291860
_cell_length_b   6.23291861
_cell_length_c   6.18707387
_cell_angle_alpha   95.68229465
_cell_angle_beta   95.68229751
_cell_angle_gamma   143.45912815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(PdPt)4
_chemical_formula_sum   'Mo1 Pd4 Pt4'
_cell_volume   135.78652380
_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  0.00289716  0.00289716  0.00579332  1.0
  Pd  Pd1  1  0.66452662  0.66452662  0.32905225  1.0
  Pd  Pd2  1  0.33651758  0.33651758  0.67303516  1.0
  Pd  Pd3  1  0.66995448  0.00088534  0.67083882  1.0
  Pd  Pd4  1  0.00088434  0.66995348  0.67083882  1.0
  Pt  Pt5  1  0.65870480  0.33986497  0.99856877  1.0
  Pt  Pt6  1  0.33986497  0.65870480  0.99856877  1.0
  Pt  Pt7  1  0.32805277  0.99859928  0.32665205  1.0
  Pt  Pt8  1  0.99859928  0.32805277  0.32665205  1.0

Get direct link