TaPd6Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202099 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

TaPd6Pb

MP-ID

mp-3202099

Elements

Sites

Density

13.1217

g/cm³

Volume

129.92

Å³

Cell a

8.6919

Cell b

8.6919

Cell c

8.6919

α Angle

153.57

β Angle

153.57

γ Angle

37.73

Space Group

I4mm

Point Group

4mm

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
21.61	4.1125	4.0	(2,2,-2)
23.02	3.8633	1.3	(1,0,0)
23.02	3.8633	2.6	(1,0,-1)
23.02	3.8633	1.3	(0,1,0)
27.72	3.2180	4.3	(2,1,-1)
27.72	3.2180	4.3	(2,1,-2)
31.84	2.8104	3.0	(1,-1,0)
32.66	2.7417	1.5	(3,3,-3)
35.42	2.5344	1.0	(3,2,-3)
38.81	2.3203	33.3	(3,1,-2)
38.81	2.3203	100.0	(2,2,-1)
44.04	2.0563	20.1	(4,4,-4)
44.80	2.0229	1.2	(4,3,-3)
44.80	2.0229	3.7	(4,3,-4)
45.65	1.9872	22.0	(1,-1,1)
45.65	1.9872	22.0	(1,-1,-1)
46.26	1.9625	1.0	(4,2,-3)
46.26	1.9625	1.0	(2,4,-3)
54.25	1.6908	1.5	(3,0,-2)
65.30	1.4290	6.2	(5,3,-3)
65.30	1.4290	6.2	(3,5,-5)
65.30	1.4290	12.3	(5,3,-5)
65.89	1.4176	1.6	(5,2,-4)
66.55	1.4052	14.2	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.40452

eV/atom

Energy/atom

-30.73448

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7345

eV/atom

Volume/atom

16.24

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

Pd · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.6440

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2414

smaller = more stable mixing

VEC

8.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (1)

aaahaevr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202099

Reference Citation

The crystal structure and related material properties of TaPd6Pb were obtained from the Materials Project database (MP-ID: mp-3202099, 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_TaPd6Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69192523
_cell_length_b   8.69192434
_cell_length_c   8.69192432
_cell_angle_alpha   153.56738728
_cell_angle_beta   153.56737546
_cell_angle_gamma   37.72871495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd6Pb
_chemical_formula_sum   'Ta1 Pd6 Pb1'
_cell_volume   129.92399741
_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  0.87432939  0.87432939  1.00000000  1.0
  Pd  Pd1  1  0.98995098  0.48995098  0.50000000  1.0
  Pd  Pd2  1  0.48995098  0.98995098  0.50000000  1.0
  Pd  Pd3  1  0.76033173  0.26033173  0.50000000  1.0
  Pd  Pd4  1  0.26033173  0.76033173  0.50000000  1.0
  Pd  Pd5  1  0.61330918  0.61330918  0.00000000  1.0
  Pd  Pd6  1  0.37705638  0.37705638  1.00000000  1.0
  Pb  Pb7  1  0.13473962  0.13473962  1.00000000  1.0

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