Mo(PtRh)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201393 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Mo(PtRh)4

MP-ID

mp-3201393

Elements

Sites

Density

16.2890

g/cm³

Volume

131.29

Å³

Cell a

6.1481

Cell b

6.1481

Cell c

6.1481

α Angle

95.63

β Angle

95.63

γ Angle

143.49

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.17	5.8387	7.3	(0,0,1)
21.52	4.1286	1.3	(1,-1,1)
25.52	3.4903	1.1	(1,0,-1)
30.62	2.9194	5.8	(0,0,2)
33.62	2.6654	5.4	(1,0,-2)
33.62	2.6654	5.4	(1,0,1)
40.27	2.2393	100.0	(2,-1,-2)
40.27	2.2393	33.3	(2,-1,1)
46.67	1.9462	43.3	(0,0,3)
47.20	1.9256	21.4	(1,1,-1)
56.86	1.6194	1.7	(2,-2,3)
57.32	1.6074	1.1	(1,1,-3)
57.32	1.6074	1.1	(1,1,1)
65.53	1.4246	2.1	(2,-1,-4)
65.53	1.4246	1.6	(2,-1,3)
68.14	1.3762	13.7	(3,-3,3)
68.55	1.3689	6.9	(1,1,-4)
68.55	1.3689	13.7	(2,-4,1)
68.55	1.3689	6.9	(4,-2,-1)
82.22	1.1725	12.2	(2,-1,-5)
82.22	1.1725	12.2	(4,-5,2)
82.22	1.1725	8.2	(5,-4,-2)
83.00	1.1634	4.2	(0,3,-3)
83.00	1.1634	8.3	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.23398

eV/atom

Energy/atom

-36.74151

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7415

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

1.0000

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 · 0.444

Element Family

5d-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

0.5937

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0377

smaller = more stable mixing

VEC

9.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.039

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

Pt-rich Multi-Component

Matrix Element

Pt · 0.444

Related Tasks

Related computation task IDs (1)

aaahadun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201393

Reference Citation

The crystal structure and related material properties of Mo(PtRh)4 were obtained from the Materials Project database (MP-ID: mp-3201393, 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

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Raw CIF Data

# generated using pymatgen
data_Mo(PtRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14805838
_cell_length_b   6.14805908
_cell_length_c   6.14805974
_cell_angle_alpha   95.62971171
_cell_angle_beta   95.62971065
_cell_angle_gamma   143.49472725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(PtRh)4
_chemical_formula_sum   'Mo1 Pt4 Rh4'
_cell_volume   131.29105323
_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  0.00000000  0.32670211  0.32670211  1.0
  Pt  Pt2  1  1.00000000  0.67329789  0.67329789  1.0
  Pt  Pt3  1  0.67329789  0.00000000  0.67329789  1.0
  Pt  Pt4  1  0.32670211  1.00000000  0.32670211  1.0
  Rh  Rh5  1  0.34020758  0.34020758  0.68041616  1.0
  Rh  Rh6  1  0.65979242  0.65979242  0.31958384  1.0
  Rh  Rh7  1  0.65979242  0.34020758  1.00000000  1.0
  Rh  Rh8  1  0.34020758  0.65979242  0.00000000  1.0

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