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Zr2TcPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977578 · Space group: Fm-3m (#225)

Basic Information

Formula
Zr2TcPd
MP-ID
mp-977578
Elements
3
Sites
4
Density
8.9006
g/cm³
Volume
72.18
ų
Cell a
4.6734
Å
Cell b
4.6734
Å
Cell c
4.6734
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 4)
2θd (Å)Ihkl
38.53 2.3367 100.0 (2,1,1)
55.62 1.6523 16.8 (2,2,0)
69.70 1.3491 33.3 (3,3,2)
82.57 1.1684 10.4 (4,2,2)
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Energy Properties

Formation Energy/atom
-0.56138
eV/atom
Energy/atom
-24.16755
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.1676
eV/atom
Volume/atom
18.04
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
159.375
GPa
GVRH
52.852
GPa
Young's Modulus E
142.774
GPa
Poisson Ratio ν
0.351
Pugh Ratio K/G
3.015
Vickers Hardness Est.
2.600
GPa
Ductility
Brittle
Anisotropy
0.073
Lame λ
124.140
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7360
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.122%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3753
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Zr-based Alloy
Matrix Element
Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0730
Homogeneous Poisson ν
0.3510
Debye Temperature
342.7
K
Sound Velocity
2,740.0
m/s
Homogeneity
0.3510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977578
Reference Citation

The crystal structure and related material properties of Zr2TcPd were obtained from the Materials Project database (MP-ID: mp-977578, 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_Zr2TcPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67344035
_cell_length_b   4.67344035
_cell_length_c   4.67344035
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcPd
_chemical_formula_sum   'Zr2 Tc1 Pd1'
_cell_volume   72.17638273
_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
  Zr  Zr0  1  0.00000000  -0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.49999900  0.49999900  0.49999900  1.0
  Tc  Tc2  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd3  1  0.25000000  0.25000000  0.25000000  1.0
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