Ta(PtRh)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202973 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ta(PtRh)4

MP-ID

mp-3202973

Elements

Sites

Density

17.1377

g/cm³

Volume

133.03

Å³

Cell a

6.1766

Cell b

6.1766

Cell c

6.1766

α Angle

95.62

β Angle

95.62

γ Angle

143.53

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
15.10	5.8664	1.4	(0,0,1)
21.42	4.1482	4.3	(1,-1,1)
25.42	3.5038	5.7	(1,0,-1)
30.48	2.9332	2.1	(0,0,2)
33.48	2.6767	3.2	(2,-1,0)
34.18	2.6235	2.0	(1,-1,-2)
40.09	2.2491	33.3	(1,-2,2)
40.09	2.2491	100.0	(2,-1,-2)
45.90	1.9772	1.9	(1,0,2)
46.44	1.9555	21.8	(0,0,3)
46.44	1.9555	21.8	(3,-3,0)
47.02	1.9327	21.3	(1,1,-1)
59.40	1.5561	1.1	(3,-1,-2)
65.19	1.4311	1.3	(2,-1,-4)
67.77	1.3827	7.0	(3,-3,3)
67.77	1.3827	7.0	(3,-3,-3)
68.23	1.3746	13.9	(1,1,-4)
68.23	1.3746	13.9	(1,1,2)
81.76	1.1779	4.2	(1,-2,5)
81.76	1.1779	12.5	(2,-1,-5)
81.76	1.1779	12.5	(4,-5,2)
81.76	1.1779	4.2	(5,-4,-2)
82.61	1.1679	12.5	(3,0,-3)
82.61	1.1679	4.2	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.40704

eV/atom

Energy/atom

-39.41677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4168

eV/atom

Volume/atom

14.78

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

0.4759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2451

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.218

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)

aaahagdh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202973

Reference Citation

The crystal structure and related material properties of Ta(PtRh)4 were obtained from the Materials Project database (MP-ID: mp-3202973, 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_Ta(PtRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17655302
_cell_length_b   6.17655333
_cell_length_c   6.17655439
_cell_angle_alpha   95.61898676
_cell_angle_beta   95.61897294
_cell_angle_gamma   143.53064400
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(PtRh)4
_chemical_formula_sum   'Ta1 Pt4 Rh4'
_cell_volume   133.02598034
_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  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.00000000  0.32768631  0.32768631  1.0
  Pt  Pt2  1  1.00000000  0.67231369  0.67231369  1.0
  Pt  Pt3  1  0.67231369  0.00000000  0.67231369  1.0
  Pt  Pt4  1  0.32768631  1.00000000  0.32768631  1.0
  Rh  Rh5  1  0.33833907  0.33833907  0.67667814  1.0
  Rh  Rh6  1  0.66166093  0.66166093  0.32332186  1.0
  Rh  Rh7  1  0.66166093  0.33833907  0.00000000  1.0
  Rh  Rh8  1  0.33833907  0.66166093  1.00000000  1.0

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