TaOsPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631364 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TaOsPb

MP-ID

mp-631364

Elements

Sites

Density

14.6116

g/cm³

Volume

65.73

Å³

Cell a

4.5299

Cell b

4.5299

Cell c

4.5299

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
24.06	3.6987	24.3	(1,1,1)
27.85	3.2032	17.7	(1,1,0)
39.80	2.2650	100.0	(2,1,1)
47.05	1.9316	12.3	(2,2,1)
49.27	1.8493	5.1	(2,2,2)
57.55	1.6016	17.3	(2,2,0)
63.27	1.4697	5.1	(3,2,2)
65.12	1.4325	6.8	(3,2,1)
72.25	1.3077	35.6	(3,3,2)
77.41	1.2329	3.9	(3,3,3)
85.80	1.1325	11.7	(4,2,2)

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Energy Properties

Formation Energy/atom

0.80507

eV/atom

Energy/atom

-51.81567

eV/atom

Energy above Hull

1.0126

eV/atom

Uncorrected Energy

-8.1037

eV/atom

Volume/atom

21.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.3625

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3645

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.516

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.333

Related Tasks

Related computation task IDs (5)

aaaddcnt aaadnrjz aaadwnvd aaaetsgk aaafsicm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631364

Reference Citation

The crystal structure and related material properties of TaOsPb were obtained from the Materials Project database (MP-ID: mp-631364, 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_TaOsPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52994100
_cell_length_b   4.52994100
_cell_length_c   4.52994100
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOsPb
_chemical_formula_sum   'Ta1 Os1 Pb1'
_cell_volume   65.72984970
_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  0.75000000  0.75000000  0.75000000  1.0
  Os  Os1  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb2  1  0.50000000  0.50000000  0.50000000  1.0

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