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Tb2P6Pd20Pb

High-Entropy Materials HEA

MP-ID: mp-3297338 · Space group: F-43m (#216)

Basic Information

Formula
Tb2P6Pd20Pb
MP-ID
mp-3297338
Elements
4
Sites
29
Density
10.3620
g/cm³
Volume
455.00
ų
Cell a
8.6333
Å
Cell b
8.6333
Å
Cell c
8.6333
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.56 7.0491 1.1 (1,0,0)
14.51 6.1047 1.0 (1,1,0)
20.58 4.3167 1.4 (2,1,1)
24.18 3.6813 4.1 (2,1,0)
32.80 2.7301 27.6 (3,2,1)
36.04 2.4922 39.7 (3,1,0)
38.31 2.3497 100.0 (3,0,0)
41.85 2.1583 29.5 (2,0,-2)
41.85 2.1583 5.9 (2,2,4)
43.87 2.0638 22.2 (4,2,1)
44.53 2.0349 7.5 (3,0,-1)
47.07 1.9305 4.6 (4,3,1)
48.92 1.8619 1.1 (4,1,0)
48.92 1.8619 1.1 (4,4,3)
49.52 1.8406 9.5 (4,2,0)
49.52 1.8406 4.7 (4,2,4)
53.61 1.7097 1.3 (4,4,1)
56.39 1.6315 1.1 (5,2,1)
60.68 1.5262 5.8 (4,4,0)
62.24 1.4916 1.3 (5,2,0)
62.76 1.4806 1.6 (1,5,0)
62.76 1.4806 7.4 (5,4,1)
64.79 1.4389 15.9 (5,3,0)
64.79 1.4389 15.9 (5,0,3)
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Energy Properties

Formation Energy/atom
-0.66931
eV/atom
Energy/atom
-22.46102
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4610
eV/atom
Volume/atom
15.69
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.690
Element Family
4d-TM
Solute Fraction
0.310
Interstitial Fraction
0.207

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8828
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3393
J/mol·K
Ω Parameter
27.8599
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.743%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2805
smaller = more stable mixing
VEC
8.690
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.384
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6368
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297338
Reference Citation

The crystal structure and related material properties of Tb2P6Pd20Pb were obtained from the Materials Project database (MP-ID: mp-3297338, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Tb2P6Pd20Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63329749
_cell_length_b   8.63329774
_cell_length_c   8.63329683
_cell_angle_alpha   60.00000347
_cell_angle_beta   60.00000251
_cell_angle_gamma   60.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2P6Pd20Pb
_chemical_formula_sum   'Tb2 P6 Pd20 Pb1'
_cell_volume   455.00390982
_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  0.75000000  0.75000000  0.75000000  1.0
  Tb  Tb1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.73682510  0.26317490  0.26317490  1.0
  P  P3  1  0.26317490  0.73682510  0.73682510  1.0
  P  P4  1  0.26317490  0.73682510  0.26317490  1.0
  P  P5  1  0.73682510  0.26317490  0.73682510  1.0
  P  P6  1  0.26317490  0.26317490  0.73682510  1.0
  P  P7  1  0.73682510  0.73682510  0.26317490  1.0
  Pd  Pd8  1  0.38400906  0.38400906  0.38400906  1.0
  Pd  Pd9  1  0.61490976  0.61490976  0.61490976  1.0
  Pd  Pd10  1  0.38400906  0.38400906  0.84797182  1.0
  Pd  Pd11  1  0.38400906  0.84797182  0.38400906  1.0
  Pd  Pd12  1  0.61490976  0.61490976  0.15527173  1.0
  Pd  Pd13  1  0.61490976  0.15527173  0.61490976  1.0
  Pd  Pd14  1  0.84797182  0.38400906  0.38400906  1.0
  Pd  Pd15  1  0.15527173  0.61490976  0.61490976  1.0
  Pd  Pd16  1  0.34864725  0.99666691  0.99666691  1.0
  Pd  Pd17  1  0.65801794  0.99666691  0.99666691  1.0
  Pd  Pd18  1  0.99666691  0.34864725  0.65801794  1.0
  Pd  Pd19  1  0.99666691  0.65801794  0.34864725  1.0
  Pd  Pd20  1  0.99666691  0.34864725  0.99666691  1.0
  Pd  Pd21  1  0.65801794  0.99666691  0.34864725  1.0
  Pd  Pd22  1  0.99666691  0.65801794  0.99666691  1.0
  Pd  Pd23  1  0.34864725  0.99666691  0.65801794  1.0
  Pd  Pd24  1  0.99666691  0.99666691  0.34864725  1.0
  Pd  Pd25  1  0.99666691  0.99666691  0.65801794  1.0
  Pd  Pd26  1  0.65801794  0.34864725  0.99666691  1.0
  Pd  Pd27  1  0.34864725  0.65801794  0.99666691  1.0
  Pb  Pb28  1  0.25000000  0.25000000  0.25000000  1.0
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