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TePdO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979272 · Space group: Pm-3m (#221)

Basic Information

Formula
TePdO3
MP-ID
mp-979272
Elements
3
Sites
5
Density
6.9706
g/cm³
Volume
67.18
ų
Cell a
4.0652
Å
Cell b
4.0652
Å
Cell c
4.0652
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 8)
2θd (Å)Ihkl
21.86 4.0652 2.9 (1,0,0)
31.11 2.8746 100.0 (1,1,0)
44.58 2.0326 30.7 (2,0,0)
50.18 1.8180 1.0 (2,1,0)
55.36 1.6596 39.5 (2,1,1)
64.87 1.4373 18.6 (2,2,0)
73.69 1.2855 16.9 (3,1,0)
82.13 1.1735 6.2 (2,2,2)
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Energy Properties

Formation Energy/atom
-0.59252
eV/atom
Energy/atom
-5.22594
eV/atom
Energy above Hull
0.6204
eV/atom
Uncorrected Energy
-4.8137
eV/atom
Volume/atom
13.44
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
0.9683
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.014410
μB/ų

Elastic Properties

KVRH
120.533
GPa
GVRH
-4.927
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.521
Pugh Ratio K/G
-24.464
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.892
Lame λ
123.818
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.088%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6328
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.334
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-7.8920
Homogeneous Poisson ν
0.5210
Homogeneity
0.5210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-979272
Reference Citation

The crystal structure and related material properties of TePdO3 were obtained from the Materials Project database (MP-ID: mp-979272, 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_TePdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06524200
_cell_length_b   4.06524200
_cell_length_c   4.06524200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePdO3
_chemical_formula_sum   'Te1 Pd1 O3'
_cell_volume   67.18297193
_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
  Te  Te0  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
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