Mo(Pt3Rh)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201643 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Mo(Pt3Rh)2

MP-ID

mp-3201643

Elements

Sites

Density

18.1903

g/cm³

Volume

134.40

Å³

Cell a

6.2264

Cell b

6.2264

Cell c

6.1648

α Angle

95.63

β Angle

95.63

γ Angle

143.67

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
14.98	5.9161	9.3	(1,-1,0)
30.21	2.9580	7.5	(2,-2,0)
33.43	2.6803	3.4	(1,0,1)
33.43	2.6803	10.2	(1,0,-2)
39.95	2.2568	50.0	(2,-1,1)
39.95	2.2568	50.0	(2,-1,-2)
39.95	2.2568	100.0	(1,-2,-1)
46.02	1.9720	32.8	(3,-3,0)
46.56	1.9504	32.5	(0,0,3)
46.80	1.9413	32.2	(1,1,-1)
56.52	1.6283	1.4	(2,-2,3)
56.52	1.6283	1.4	(2,-2,-3)
56.72	1.6230	1.4	(3,-1,-1)
56.72	1.6230	1.4	(1,-3,1)
64.72	1.4403	1.4	(4,-3,1)
64.72	1.4403	1.4	(4,-3,-2)
64.72	1.4403	2.8	(3,-4,2)
67.55	1.3867	10.4	(3,-3,3)
67.55	1.3867	10.4	(3,-3,-3)
67.73	1.3834	10.4	(4,-2,-1)
67.73	1.3834	10.4	(2,-4,1)
68.15	1.3759	10.5	(1,1,2)
68.15	1.3759	10.5	(1,1,-4)
81.07	1.1863	6.1	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.22687

eV/atom

Energy/atom

-42.81251

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.8125

eV/atom

Volume/atom

14.93

Å³

c/a Ratio

0.9901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.5947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.508%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0377

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.860

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)

aaahaeed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201643

Reference Citation

The crystal structure and related material properties of Mo(Pt3Rh)2 were obtained from the Materials Project database (MP-ID: mp-3201643, 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(Pt3Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22640909
_cell_length_b   6.22640699
_cell_length_c   6.16480636
_cell_angle_alpha   95.63427818
_cell_angle_beta   95.63428220
_cell_angle_gamma   143.66687854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(Pt3Rh)2
_chemical_formula_sum   'Mo1 Pt6 Rh2'
_cell_volume   134.39760500
_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
  Pt  Pt1  1  0.66030554  0.33969446  0.00000000  1.0
  Pt  Pt2  1  0.33969446  0.66030554  1.00000000  1.0
  Pt  Pt3  1  0.00398044  0.32796723  0.33194767  1.0
  Pt  Pt4  1  0.99601956  0.67203277  0.66805233  1.0
  Pt  Pt5  1  0.67203277  0.99601956  0.66805233  1.0
  Pt  Pt6  1  0.32796723  0.00398044  0.33194767  1.0
  Rh  Rh7  1  0.33927830  0.33927830  0.67855859  1.0
  Rh  Rh8  1  0.66072170  0.66072170  0.32144141  1.0

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