TaNi4Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201772 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TaNi4Pd

MP-ID

mp-3201772

Elements

Sites

Density

11.9460

g/cm³

Volume

72.58

Å³

Cell a

4.6821

Cell b

4.6821

Cell c

4.6821

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
23.27	3.8230	6.3	(0,1,0)
23.27	3.8230	12.6	(1,0,0)
23.27	3.8229	6.3	(0,0,1)
26.93	3.3108	8.9	(1,1,0)
38.45	2.3411	58.6	(2,1,1)
38.45	2.3411	39.1	(1,0,-1)
38.45	2.3411	19.5	(1,1,2)
45.43	1.9965	50.0	(2,2,1)
45.43	1.9965	100.0	(2,1,0)
45.43	1.9965	50.0	(1,1,-1)
47.57	1.9115	9.2	(0,2,0)
47.57	1.9115	18.4	(2,0,0)
47.57	1.9115	9.2	(0,0,2)
60.99	1.5191	2.8	(3,1,1)
60.99	1.5191	1.1	(2,-1,0)
60.99	1.5191	1.1	(2,0,-1)
60.99	1.5191	1.1	(1,0,-2)
62.75	1.4806	1.2	(3,1,2)
62.75	1.4806	1.2	(1,-1,2)
69.55	1.3516	10.2	(3,3,2)
69.55	1.3516	17.1	(3,1,0)
69.55	1.3516	3.4	(3,2,3)
69.55	1.3516	3.4	(1,1,-2)
69.55	1.3516	6.8	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.29845

eV/atom

Energy/atom

-20.21164

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2116

eV/atom

Volume/atom

12.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7281

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.8020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2040

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.032

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaahaejc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201772

Reference Citation

The crystal structure and related material properties of TaNi4Pd were obtained from the Materials Project database (MP-ID: mp-3201772, 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_TaNi4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68213415
_cell_length_b   4.68213447
_cell_length_c   4.68213229
_cell_angle_alpha   59.99999470
_cell_angle_beta   59.99999247
_cell_angle_gamma   59.99999721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi4Pd
_chemical_formula_sum   'Ta1 Ni4 Pd1'
_cell_volume   72.57990017
_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
  Ni  Ni1  1  0.62464730  0.62464730  0.12605810  1.0
  Ni  Ni2  1  0.62464730  0.12605810  0.62464730  1.0
  Ni  Ni3  1  0.12605810  0.62464730  0.62464730  1.0
  Ni  Ni4  1  0.62464730  0.62464730  0.62464730  1.0
  Pd  Pd5  1  0.25000000  0.25000000  0.25000000  1.0

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