Ta(Pt3Rh)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201126 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Ta(Pt3Rh)2

MP-ID

mp-3201126

Elements

Sites

Density

19.0061

g/cm³

Volume

136.06

Å³

Cell a

6.2536

Cell b

6.2536

Cell c

6.1765

α Angle

95.68

β Angle

95.68

γ Angle

143.57

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
14.91	5.9403	3.3	(1,-1,0)
15.12	5.8591	1.6	(0,0,1)
21.30	4.1714	1.5	(1,-1,1)
30.09	2.9701	3.9	(2,-2,0)
33.29	2.6913	3.1	(1,0,1)
33.29	2.6913	3.1	(1,0,-2)
39.78	2.2660	50.0	(2,-1,1)
39.78	2.2660	50.0	(2,-1,-2)
39.78	2.2660	100.0	(1,-2,-1)
45.83	1.9801	33.0	(3,-3,0)
46.46	1.9546	32.5	(1,1,-1)
46.50	1.9530	32.3	(0,0,3)
56.38	1.6319	1.4	(2,-2,3)
64.43	1.4462	1.5	(3,-4,-1)
67.31	1.3910	10.6	(4,-2,-1)
67.31	1.3910	10.6	(2,-4,1)
67.34	1.3905	10.5	(3,-3,3)
67.34	1.3905	10.5	(3,-3,-3)
67.84	1.3816	10.5	(1,1,2)
67.84	1.3816	10.5	(1,1,-4)
80.67	1.1911	12.5	(5,-4,1)
80.67	1.1911	12.5	(4,-5,-1)
81.59	1.1799	6.4	(3,0,0)
81.59	1.1799	6.4	(3,0,-3)

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Energy Properties

Formation Energy/atom

-0.43515

eV/atom

Energy/atom

-45.52300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.5230

eV/atom

Volume/atom

15.12

Å³

c/a Ratio

0.9877

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.667

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

0.4530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2451

smaller = more stable mixing

VEC

9.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.635

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)

aaahadkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201126

Reference Citation

The crystal structure and related material properties of Ta(Pt3Rh)2 were obtained from the Materials Project database (MP-ID: mp-3201126, 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_Ta(Pt3Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25355751
_cell_length_b   6.25355624
_cell_length_c   6.17651485
_cell_angle_alpha   95.67630966
_cell_angle_beta   95.67631173
_cell_angle_gamma   143.57359579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(Pt3Rh)2
_chemical_formula_sum   'Ta1 Pt6 Rh2'
_cell_volume   136.05590384
_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  0.66148368  0.33851632  0.00000000  1.0
  Pt  Pt2  1  0.33851632  0.66148368  1.00000000  1.0
  Pt  Pt3  1  0.00397612  0.32865728  0.33263340  1.0
  Pt  Pt4  1  0.99602388  0.67134272  0.66736660  1.0
  Pt  Pt5  1  0.67134272  0.99602388  0.66736660  1.0
  Pt  Pt6  1  0.32865728  0.00397612  0.33263340  1.0
  Rh  Rh7  1  0.33791167  0.33791167  0.67582535  1.0
  Rh  Rh8  1  0.66208833  0.66208833  0.32417465  1.0

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