Tb5Pb3O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296820 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Tb5Pb3O

MP-ID

mp-3296820

Elements

Sites

Density

9.9157

g/cm³

Volume

479.70

Å³

Cell a

9.1045

Cell b

9.1045

Cell c

9.1045

α Angle

125.75

β Angle

125.75

γ Angle

80.31

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
12.72	6.9588	3.3	(1,1,-1)
19.79	4.4872	2.4	(2,0,-1)
24.98	3.5651	2.2	(2,0,0)
25.60	3.4794	2.6	(2,2,-2)
29.85	2.9932	13.0	(3,1,-2)
30.45	2.9354	4.8	(2,-2,0)
30.45	2.9354	4.8	(0,0,2)
30.85	2.8989	100.0	(3,0,-1)
33.61	2.6666	11.1	(3,1,-1)
34.15	2.6255	54.7	(2,-2,1)
38.82	2.3196	8.3	(3,3,-3)
40.19	2.2436	5.6	(4,0,-2)
40.50	2.2272	7.8	(4,1,-2)
41.88	2.1573	4.6	(3,3,-2)
43.17	2.0958	2.2	(4,0,-1)
43.17	2.0958	3.6	(4,0,-3)
43.61	2.0757	3.7	(2,-2,2)
43.90	2.0626	6.2	(4,-1,-1)
44.76	2.0249	3.5	(4,2,-2)
46.40	1.9570	4.6	(3,-3,0)
48.31	1.8839	1.3	(4,-2,-1)
49.07	1.8565	9.3	(3,-3,1)
49.33	1.8472	7.4	(4,-1,0)
49.33	1.8472	2.5	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.34710

eV/atom

Energy/atom

-38.12044

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.1204

eV/atom

Volume/atom

26.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8147

smaller = more stable mixing

VEC

6.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.556

Related Tasks

Related computation task IDs (1)

aaahfoyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296820

Reference Citation

The crystal structure and related material properties of Tb5Pb3O were obtained from the Materials Project database (MP-ID: mp-3296820, 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_Tb5Pb3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10448655
_cell_length_b   9.10448625
_cell_length_c   9.10448595
_cell_angle_alpha   125.74591190
_cell_angle_beta   125.74590830
_cell_angle_gamma   80.30615635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Pb3O
_chemical_formula_sum   'Tb10 Pb6 O2'
_cell_volume   479.69716534
_cell_formula_units_Z   2
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  0.99885718  0.20054743  0.50000000  1.0
  Tb  Tb1  1  0.79945257  0.29945257  0.79830975  1.0
  Tb  Tb2  1  0.49885718  0.99885718  0.79830975  1.0
  Tb  Tb3  1  0.50114282  0.00114282  0.20169025  1.0
  Tb  Tb4  1  0.00114282  0.79945257  0.50000000  1.0
  Tb  Tb5  1  0.50000000  0.50000000  0.00000000  1.0
  Tb  Tb6  1  0.20054743  0.70054743  0.20169025  1.0
  Tb  Tb7  1  0.70054743  0.49885718  0.50000000  1.0
  Tb  Tb8  1  0.29945257  0.50114282  0.50000000  1.0
  Tb  Tb9  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb10  1  0.85088330  0.35088330  0.20176661  1.0
  Pb  Pb11  1  0.14911670  0.64911670  0.79823339  1.0
  Pb  Pb12  1  0.35088330  0.14911670  0.50000000  1.0
  Pb  Pb13  1  0.75000000  0.75000000  0.00000000  1.0
  Pb  Pb14  1  0.64911670  0.85088330  0.50000000  1.0
  Pb  Pb15  1  0.25000000  0.25000000  0.00000000  1.0
  O  O16  1  0.75000000  0.25000000  0.50000000  1.0
  O  O17  1  0.25000000  0.75000000  0.50000000  1.0

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