TaPt3Rh5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200690 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TaPt3Rh5

MP-ID

mp-3200690

Elements

Sites

Density

16.1596

g/cm³

Volume

131.61

Å³

Cell a

6.1492

Cell b

6.1492

Cell c

6.1492

α Angle

95.77

β Angle

95.54

γ Angle

143.41

Space Group

Imm2

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
15.18	5.8383	3.1	(1,-1,0)
21.55	4.1238	6.6	(1,-1,-1)
25.47	3.4969	4.5	(1,0,-1)
25.47	3.4969	4.5	(0,1,0)
30.63	2.9191	2.5	(2,-2,0)
33.57	2.6695	2.1	(2,-1,0)
33.59	2.6677	1.1	(1,0,-2)
33.59	2.6677	1.1	(1,-2,0)
34.32	2.6132	4.3	(2,-2,1)
40.21	2.2427	100.0	(1,-2,2)
40.27	2.2395	49.8	(2,-1,-2)
40.27	2.2395	49.8	(1,-2,-1)
43.91	2.0619	1.2	(2,-2,-2)
46.07	1.9702	3.9	(0,1,-3)
46.67	1.9461	65.0	(3,-3,0)
47.07	1.9305	32.0	(1,1,-1)
59.53	1.5528	1.9	(0,2,-3)
68.06	1.3776	10.4	(3,-3,3)
68.23	1.3746	10.3	(3,-3,-3)
68.46	1.3706	20.7	(1,1,-4)
68.46	1.3706	20.7	(2,-4,1)
73.95	1.2817	1.0	(4,-3,2)
82.15	1.1734	24.9	(1,-2,5)
82.26	1.1720	12.4	(5,-4,-2)

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Energy Properties

Formation Energy/atom

-0.37850

eV/atom

Energy/atom

-36.34918

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3492

eV/atom

Volume/atom

14.62

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

Rh · 0.556

Element Family

4d-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

0.4910

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.858%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2451

smaller = more stable mixing

VEC

8.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.306

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

Rh-rich Multi-Component

Matrix Element

Rh · 0.556

Related Tasks

Related computation task IDs (1)

aaahactm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200690

Reference Citation

The crystal structure and related material properties of TaPt3Rh5 were obtained from the Materials Project database (MP-ID: mp-3200690, 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_TaPt3Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14917612
_cell_length_b   6.14917556
_cell_length_c   6.14917612
_cell_angle_alpha   95.76955847
_cell_angle_beta   95.54353629
_cell_angle_gamma   143.40507730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPt3Rh5
_chemical_formula_sum   'Ta1 Pt3 Rh5'
_cell_volume   131.60585700
_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  0.00000000  0.00213089  0.00213089  1.0
  Pt  Pt1  1  0.00000000  0.67096370  0.67096370  1.0
  Pt  Pt2  1  0.67053161  0.99821365  0.66874527  1.0
  Pt  Pt3  1  0.32946839  0.99821365  0.32768204  1.0
  Rh  Rh4  1  0.33601167  0.33834185  0.67435352  1.0
  Rh  Rh5  1  0.66055688  0.66364678  0.32420367  1.0
  Rh  Rh6  1  0.66398833  0.33834185  0.00233019  1.0
  Rh  Rh7  1  0.33944312  0.66364678  0.00308990  1.0
  Rh  Rh8  1  1.00000000  0.32650182  0.32650182  1.0

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