TaAsPb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631686 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TaAsPb2

MP-ID

mp-631686

Elements

Sites

Density

11.6413

g/cm³

Volume

95.61

Å³

Cell a

5.1326

Cell b

5.1326

Cell c

5.1326

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 12)

2θ	d (Å)	I	hkl
21.20	4.1908	5.2	(1,1,1)
24.53	3.6293	6.2	(1,1,0)
34.96	2.5663	100.0	(2,1,1)
41.25	2.1886	2.9	(2,2,1)
43.17	2.0954	2.1	(2,2,2)
50.28	1.8147	18.1	(2,2,0)
55.16	1.6652	1.3	(3,2,2)
56.72	1.6231	2.9	(3,2,1)
62.71	1.4817	37.7	(3,3,2)
73.85	1.2832	11.8	(4,2,2)
79.17	1.2098	1.5	(4,3,3)
84.40	1.1477	17.2	(4,3,1)

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Energy Properties

Formation Energy/atom

0.79642

eV/atom

Energy/atom

-43.17098

eV/atom

Energy above Hull

1.1068

eV/atom

Uncorrected Energy

-5.1505

eV/atom

Volume/atom

23.90

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

1.1313

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3433

smaller = more stable mixing

VEC

4.000

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)

aaadcvei aaadnzog aaadutyg aaaetdiz aaafjddk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631686

Reference Citation

The crystal structure and related material properties of TaAsPb2 were obtained from the Materials Project database (MP-ID: mp-631686, 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_TaAsPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13260528
_cell_length_b   5.13260528
_cell_length_c   5.13260528
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAsPb2
_chemical_formula_sum   'Ta1 As1 Pb2'
_cell_volume   95.60896169
_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
  As  As1  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb2  1  0.25000000  0.25000000  0.25000000  1.0
  Pb  Pb3  1  0.75000000  0.75000000  0.75000000  1.0

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