Tb2Pd2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31087 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tb2Pd2Pb

MP-ID

mp-31087

Elements

Sites

Density

10.8928

g/cm³

Volume

224.97

Å³

Cell a

7.8446

Cell b

7.8446

Cell c

3.6559

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

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
24.35	3.6559	2.6	(0,0,1)
25.39	3.5082	4.6	(2,1,0)
29.26	3.0525	15.1	(1,1,1)
32.28	2.7735	20.3	(2,2,0)
33.51	2.6743	58.2	(2,0,1)
35.46	2.5313	100.0	(2,1,1)
36.21	2.4807	68.0	(3,1,0)
40.84	2.2096	2.6	(2,2,1)
41.51	2.1757	7.4	(3,2,0)
44.12	2.0527	10.4	(3,1,1)
46.29	1.9612	1.2	(4,0,0)
47.81	1.9026	10.0	(4,1,0)
48.70	1.8697	4.3	(3,2,1)
49.28	1.8490	3.0	(3,3,0)
49.89	1.8279	17.6	(0,0,2)
52.14	1.7541	8.4	(4,2,0)
52.99	1.7282	1.3	(4,0,1)
54.36	1.6877	13.4	(4,1,1)
55.71	1.6500	16.0	(3,3,1)
56.79	1.6211	1.1	(2,1,2)
58.35	1.5815	3.3	(4,2,1)
60.15	1.5385	3.6	(5,1,0)
60.68	1.5263	6.9	(2,2,2)
63.19	1.4716	27.2	(3,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.83852

eV/atom

Energy/atom

-5.50815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8523

eV/atom

Volume/atom

22.50

Å³

c/a Ratio

0.4660

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

9.5767

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5621

smaller = more stable mixing

VEC

8.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.400

Related Tasks

Related computation task IDs (5)

aaadndar aaadsvdl aaaemubb aaaetzyz aaafiepb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31087

Reference Citation

The crystal structure and related material properties of Tb2Pd2Pb were obtained from the Materials Project database (MP-ID: mp-31087, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb2Pd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84459615
_cell_length_b   7.84459615
_cell_length_c   3.65586672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Pd2Pb
_chemical_formula_sum   'Tb4 Pd4 Pb2'
_cell_volume   224.97358835
_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  0.67262745  0.17262745  0.50000000  1.0
  Tb  Tb1  1  0.17262745  0.32737255  0.50000000  1.0
  Tb  Tb2  1  0.82737255  0.67262745  0.50000000  1.0
  Tb  Tb3  1  0.32737255  0.82737255  0.50000000  1.0
  Pd  Pd4  1  0.37531505  0.12468495  0.00000000  1.0
  Pd  Pd5  1  0.12468495  0.62468495  0.00000000  1.0
  Pd  Pd6  1  0.62468495  0.87531505  -0.00000000  1.0
  Pd  Pd7  1  0.87531505  0.37531505  -0.00000000  1.0
  Pb  Pb8  1  0.00000000  -0.00000000  0.00000000  1.0
  Pb  Pb9  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link