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Te2Pd3Pb2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-605028 · Space group: Pmmn (#59)

Basic Information

Formula
Te2Pd3Pb2
MP-ID
mp-605028
Elements
3
Sites
14
Density
9.5628
g/cm³
Volume
343.42
ų
Cell a
5.9716
Å
Cell b
6.6000
Å
Cell c
8.7136
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.42 6.6000 30.1 (0,1,0)
16.85 5.2612 1.2 (0,1,1)
18.01 4.9258 1.7 (1,0,1)
20.05 4.4281 1.9 (1,1,0)
20.38 4.3568 1.2 (0,0,2)
27.02 3.3000 17.6 (0,2,0)
28.75 3.1056 100.0 (1,1,2)
28.93 3.0861 11.3 (0,2,1)
29.93 2.9858 28.0 (2,0,0)
30.96 2.8883 12.1 (1,2,0)
32.66 2.7416 2.8 (1,2,1)
32.93 2.7204 6.8 (2,1,0)
33.71 2.6585 7.6 (0,1,3)
34.08 2.6306 37.0 (0,2,2)
34.33 2.6119 9.5 (1,0,3)
36.48 2.4629 29.3 (2,0,2)
37.01 2.4287 2.1 (1,1,3)
37.35 2.4074 2.1 (1,2,2)
39.04 2.3075 32.6 (2,1,2)
40.75 2.2140 54.4 (2,2,0)
41.03 2.2000 1.2 (0,3,0)
41.45 2.1784 30.1 (0,0,4)
42.11 2.1459 8.2 (2,2,1)
43.76 2.0686 4.6 (0,1,4)
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Energy Properties

Formation Energy/atom
-0.40281
eV/atom
Energy/atom
-33.58654
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.5865
eV/atom
Volume/atom
24.53
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
33.635
GPa
GVRH
16.154
GPa
Young's Modulus E
41.774
GPa
Poisson Ratio ν
0.293
Pugh Ratio K/G
2.082
Vickers Hardness Est.
1.317
GPa
Ductility
Brittle
Anisotropy
1.505
Lame λ
22.866
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.429
Element Family
4d-TM
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
4.9458
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.210%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0872
smaller = more stable mixing
VEC
6.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.107
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5050
Homogeneous Poisson ν
0.2930
Debye Temperature
164.1
K
Sound Velocity
1,450.5
m/s
Homogeneity
0.2930

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-605028
Reference Citation

The crystal structure and related material properties of Te2Pd3Pb2 were obtained from the Materials Project database (MP-ID: mp-605028, 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_Te2Pd3Pb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97156416
_cell_length_b   6.60002227
_cell_length_c   8.71355898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Pd3Pb2
_chemical_formula_sum   'Te4 Pd6 Pb4'
_cell_volume   343.42276376
_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
  Te  Te0  1  0.25000000  0.67807971  0.53758459  1.0
  Te  Te1  1  0.75000000  0.32192029  0.03758459  1.0
  Te  Te2  1  0.25000000  0.67807971  0.96241541  1.0
  Te  Te3  1  0.75000000  0.32192029  0.46241541  1.0
  Pd  Pd4  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pd  Pd5  1  0.75000000  0.19690570  0.75000000  1.0
  Pd  Pd6  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pd  Pd7  1  0.50000000  -0.00000000  0.50000000  1.0
  Pd  Pd8  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pd  Pd9  1  0.25000000  0.80309430  0.25000000  1.0
  Pb  Pb10  1  0.25000000  0.24680688  0.25000000  1.0
  Pb  Pb11  1  0.75000000  0.75319312  0.75000000  1.0
  Pb  Pb12  1  0.25000000  0.19475564  0.75000000  1.0
  Pb  Pb13  1  0.75000000  0.80524436  0.25000000  1.0
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