TaTcPb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-632176 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TaTcPb2

MP-ID

mp-632176

Elements

Sites

Density

13.6120

g/cm³

Volume

84.58

Å³

Cell a

4.9272

Cell b

4.9272

Cell c

4.9272

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

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 11)

2θ	d (Å)	I	hkl
22.10	4.0230	5.3	(1,1,1)
25.57	3.4840	1.5	(1,1,0)
36.47	2.4636	100.0	(2,1,1)
43.05	2.1010	3.2	(2,2,1)
52.53	1.7420	17.8	(2,2,0)
57.67	1.5986	1.4	(3,2,2)
65.64	1.4224	36.8	(3,3,2)
70.18	1.3410	1.1	(3,3,3)
77.49	1.2318	11.6	(4,2,2)
81.77	1.1778	1.2	(4,3,2)
88.81	1.1018	17.3	(4,3,1)

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Energy Properties

Formation Energy/atom

0.69237

eV/atom

Energy/atom

-46.08932

eV/atom

Energy above Hull

0.9762

eV/atom

Uncorrected Energy

-6.6835

eV/atom

Volume/atom

21.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.4029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.209%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3453

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Pb-rich Multi-Component

Matrix Element

Pb · 0.500

Related Tasks

Related computation task IDs (5)

aaadoafo aaadwpos aaadyise aaaetfqk aaafcurg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632176

Reference Citation

The crystal structure and related material properties of TaTcPb2 were obtained from the Materials Project database (MP-ID: mp-632176, 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_TaTcPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92716955
_cell_length_b   4.92716955
_cell_length_c   4.92716955
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTcPb2
_chemical_formula_sum   'Ta1 Tc1 Pb2'
_cell_volume   84.58191687
_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  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc1  1  0.25000000  0.25000000  0.25000000  1.0
  Pb  Pb2  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb3  1  0.75000000  0.75000000  0.75000000  1.0

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