TbPbAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30413 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TbPbAu

MP-ID

mp-30413

Elements

Sites

Density

11.9043

g/cm³

Volume

78.55

Å³

Cell a

4.8071

Cell b

4.8071

Cell c

4.8071

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
22.65	3.9250	37.1	(1,1,1)
26.22	3.3991	12.9	(1,1,0)
37.42	2.4035	20.0	(2,1,1)
37.42	2.4035	100.0	(1,2,1)
44.19	2.0497	1.7	(2,2,1)
44.19	2.0497	18.4	(2,1,0)
46.26	1.9625	1.9	(2,2,2)
46.26	1.9625	1.9	(0,2,0)
53.95	1.6996	7.1	(2,2,0)
53.95	1.6996	14.1	(2,0,2)
59.25	1.5596	2.1	(3,2,2)
59.25	1.5596	6.4	(2,0,-1)
60.95	1.5201	4.2	(2,3,1)
67.50	1.3877	21.8	(3,3,2)
67.50	1.3877	21.8	(1,3,0)
72.21	1.3083	1.6	(3,3,3)
72.21	1.3083	4.8	(3,0,2)
79.81	1.2018	2.3	(4,2,2)
79.81	1.2018	7.0	(2,4,2)
79.81	1.2018	4.7	(2,2,4)
84.27	1.1491	1.4	(4,3,2)
84.27	1.1491	4.2	(3,1,-1)
84.27	1.1491	1.1	(1,3,-1)
85.75	1.1330	1.2	(3,3,4)

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Energy Properties

Formation Energy/atom

-0.68595

eV/atom

Energy/atom

-4.56075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.8731

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Tb · 0.333

Element Family

Lanthanide

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

4.2999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6351

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.525

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmtdn aaadrlrq aaaegwyl aaaeuoie aaafikau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30413

Reference Citation

The crystal structure and related material properties of TbPbAu were obtained from the Materials Project database (MP-ID: mp-30413, 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_TbPbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80706946
_cell_length_b   4.80706899
_cell_length_c   4.80706884
_cell_angle_alpha   59.99999400
_cell_angle_beta   59.99999728
_cell_angle_gamma   59.99999487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPbAu
_chemical_formula_sum   'Tb1 Pb1 Au1'
_cell_volume   78.54635771
_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
  Tb  Tb0  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au2  1  0.25000000  0.25000000  0.25000000  1.0

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