Tb10PPdPb6

High-Entropy Materials HEA

MP-ID: mp-3294666 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tb10PPdPb6

MP-ID

mp-3294666

Elements

Sites

Density

9.9450

g/cm³

Volume

495.88

Å³

Cell a

9.1411

Cell b

9.1411

Cell c

6.8525

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
23.40	3.8024	6.9	(2,-1,-1,1)
26.01	3.4263	20.3	(0,0,0,2)
28.38	3.1444	3.7	(1,0,-1,2)
29.86	2.9921	15.3	(3,-1,-2,0)
32.66	2.7421	100.0	(3,-1,-2,1)
32.66	2.7415	90.2	(2,-1,-1,2)
33.97	2.6388	15.4	(0,3,-3,0)
33.97	2.6388	30.8	(3,0,-3,0)
34.63	2.5905	7.8	(2,0,-2,2)
39.43	2.2853	1.2	(4,-2,-2,0)
40.01	2.2537	2.5	(3,-1,-2,2)
41.11	2.1956	2.3	(3,1,-4,0)
41.11	2.1956	1.1	(4,-1,-3,0)
41.66	2.1679	8.5	(4,-2,-2,1)
43.27	2.0909	21.1	(4,-1,-3,1)
44.33	2.0432	1.4	(2,-1,-1,3)
45.85	1.9791	1.6	(4,0,-4,0)
47.84	1.9012	11.7	(2,2,-4,2)
47.84	1.9012	5.9	(4,-2,-2,2)
50.25	1.8156	29.6	(3,-1,-2,3)
52.10	1.7555	7.3	(5,-2,-3,1)
53.01	1.7275	7.2	(5,-1,-4,0)
53.47	1.7138	2.0	(0,4,-4,2)
53.47	1.7138	4.0	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.91328

eV/atom

Energy/atom

-38.79871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7987

eV/atom

Volume/atom

27.55

Å³

c/a Ratio

0.7496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3539

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000710

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

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

4.3948

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5957

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.348

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294666

Reference Citation

The crystal structure and related material properties of Tb10PPdPb6 were obtained from the Materials Project database (MP-ID: mp-3294666, 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_Tb10PPdPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14108705
_cell_length_b   9.14108783
_cell_length_c   6.85252364
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10PPdPb6
_chemical_formula_sum   'Tb10 P1 Pd1 Pb6'
_cell_volume   495.88036617
_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  0.24316523  0.00000000  0.24011076  1.0
  Tb  Tb1  1  0.75683477  0.00000000  0.75988924  1.0
  Tb  Tb2  1  0.00000000  0.24316523  0.24011076  1.0
  Tb  Tb3  1  1.00000000  0.75683477  0.75988924  1.0
  Tb  Tb4  1  0.75683477  0.75683477  0.24011076  1.0
  Tb  Tb5  1  0.24316523  0.24316523  0.75988924  1.0
  Tb  Tb6  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb7  1  0.66666700  0.33333300  0.00000000  1.0
  Tb  Tb8  1  0.66666700  0.33333300  0.50000000  1.0
  Tb  Tb9  1  0.33333300  0.66666700  0.50000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.60236934  0.00000000  0.24959778  1.0
  Pb  Pb13  1  0.39763066  0.00000000  0.75040222  1.0
  Pb  Pb14  1  1.00000000  0.60236934  0.24959778  1.0
  Pb  Pb15  1  0.00000000  0.39763066  0.75040222  1.0
  Pb  Pb16  1  0.39763066  0.39763066  0.24959778  1.0
  Pb  Pb17  1  0.60236934  0.60236934  0.75040222  1.0

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