TaPt5Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203265 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TaPt5Rh3

MP-ID

mp-3203265

Elements

Sites

Density

18.0820

g/cm³

Volume

134.54

Å³

Cell a

6.2191

Cell b

6.2191

Cell c

6.1728

α Angle

95.65

β Angle

95.65

γ Angle

143.58

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 21)

2θ	d (Å)	I	hkl
15.00	5.9076	2.1	(1,-1,0)
21.36	4.1599	2.9	(1,-1,1)
25.29	3.5218	3.7	(1,0,0)
30.26	2.9538	2.0	(2,-2,0)
33.39	2.6833	2.6	(0,1,1)
39.93	2.2576	33.3	(2,-1,1)
39.93	2.2576	100.0	(1,-2,-1)
46.09	1.9692	22.0	(3,-3,0)
46.50	1.9529	21.6	(0,0,3)
46.74	1.9437	21.5	(1,1,-1)
64.77	1.4393	1.2	(4,-3,-2)
67.55	1.3867	14.0	(3,-3,3)
67.74	1.3833	14.0	(4,-2,-1)
68.06	1.3776	7.0	(1,1,2)
68.06	1.3776	7.0	(1,1,-4)
81.16	1.1851	16.7	(5,-4,1)
81.75	1.1780	4.2	(2,-1,4)
81.75	1.1780	12.6	(1,-2,-4)
82.10	1.1740	16.9	(3,0,0)
86.15	1.1288	3.7	(4,-2,2)
86.15	1.1288	11.2	(2,-4,-2)

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Energy Properties

Formation Energy/atom

-0.42243

eV/atom

Energy/atom

-42.47122

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.4712

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

0.9926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.4643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2451

smaller = more stable mixing

VEC

9.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.556

Related Tasks

Related computation task IDs (1)

aaahagon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203265

Reference Citation

The crystal structure and related material properties of TaPt5Rh3 were obtained from the Materials Project database (MP-ID: mp-3203265, 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_TaPt5Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21910033
_cell_length_b   6.21910017
_cell_length_c   6.17280280
_cell_angle_alpha   95.64742421
_cell_angle_beta   95.64742069
_cell_angle_gamma   143.57665208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPt5Rh3
_chemical_formula_sum   'Ta1 Pt5 Rh3'
_cell_volume   134.54462594
_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
  Ta  Ta0  1  0.00221198  0.99778802  1.00000000  1.0
  Pt  Pt1  1  0.33746692  0.66253308  1.00000000  1.0
  Pt  Pt2  1  0.00223920  0.32920911  0.33144730  1.0
  Pt  Pt3  1  0.99821411  0.67278892  0.67100304  1.0
  Pt  Pt4  1  0.67079089  0.99776080  0.66855270  1.0
  Pt  Pt5  1  0.32721108  0.00178589  0.32899696  1.0
  Rh  Rh6  1  0.33921293  0.33735013  0.67656306  1.0
  Rh  Rh7  1  0.66264987  0.66078707  0.32343694  1.0
  Rh  Rh8  1  0.66000202  0.33999798  0.00000000  1.0

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