Ta(Pd3Pt)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203254 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Ta(Pd3Pt)2

MP-ID

mp-3203254

Elements

Sites

Density

14.6715

g/cm³

Volume

136.91

Å³

Cell a

6.2290

Cell b

6.2290

Cell c

6.2050

α Angle

95.75

β Angle

95.75

γ Angle

143.16

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 22)

2θ	d (Å)	I	hkl
15.06	5.8845	10.7	(0,0,1)
30.38	2.9423	1.5	(0,0,2)
33.05	2.7100	1.4	(2,-1,0)
33.05	2.7100	4.3	(2,-1,-1)
39.69	2.2708	100.0	(2,-1,1)
46.08	1.9699	16.2	(3,-3,0)
46.11	1.9684	16.4	(1,1,-1)
46.29	1.9615	16.1	(0,0,3)
48.75	1.8681	1.2	(3,-3,1)
50.79	1.7977	1.3	(2,-1,2)
50.79	1.7977	1.3	(2,-1,-3)
67.24	1.3924	10.4	(4,-2,-1)
67.37	1.3900	10.3	(3,-3,3)
67.40	1.3894	5.2	(1,1,2)
67.40	1.3894	5.2	(1,1,-4)
80.97	1.1874	3.0	(5,-4,1)
80.97	1.1874	9.1	(5,-4,-2)
81.03	1.1867	3.1	(3,0,0)
81.03	1.1867	9.4	(0,3,0)
81.28	1.1837	12.3	(2,-1,4)
85.53	1.1354	5.5	(4,-2,2)
85.53	1.1354	5.5	(4,-2,-4)

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Energy Properties

Formation Energy/atom

-0.37093

eV/atom

Energy/atom

-32.51871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.5187

eV/atom

Volume/atom

15.21

Å³

c/a Ratio

0.9962

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

Pd · 0.667

Element Family

4d-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

0.4659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2286

smaller = more stable mixing

VEC

9.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.860

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

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahagoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203254

Reference Citation

The crystal structure and related material properties of Ta(Pd3Pt)2 were obtained from the Materials Project database (MP-ID: mp-3203254, 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(Pd3Pt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22902093
_cell_length_b   6.22902061
_cell_length_c   6.20502210
_cell_angle_alpha   95.75324773
_cell_angle_beta   95.75324964
_cell_angle_gamma   143.15717352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(Pd3Pt)2
_chemical_formula_sum   'Ta1 Pd6 Pt2'
_cell_volume   136.90808385
_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
  Pd  Pd1  1  0.33005421  0.99901054  0.32906575  1.0
  Pd  Pd2  1  0.66994579  0.00098946  0.67093425  1.0
  Pd  Pd3  1  0.99901054  0.33005421  0.32906575  1.0
  Pd  Pd4  1  0.00098946  0.66994579  0.67093425  1.0
  Pd  Pd5  1  0.33470532  0.33470532  0.66940864  1.0
  Pd  Pd6  1  0.66529468  0.66529468  0.33059136  1.0
  Pt  Pt7  1  0.66126568  0.33873432  0.00000000  1.0
  Pt  Pt8  1  0.33873432  0.66126568  1.00000000  1.0

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