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TaCr(PdPt)3

High-Entropy Materials HEA

MP-ID: mp-3337667 · Space group: Pmmm (#47)

Basic Information

Formula
TaCr(PdPt)3
MP-ID
mp-3337667
Elements
4
Sites
8
Density
15.4773
g/cm³
Volume
122.04
ų
Cell a
3.9509
Å
Cell b
3.9355
Å
Cell c
7.8487
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
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 21)
2θd (Å)Ihkl
11.27 7.8487 18.4 (0,0,1)
22.59 3.9355 4.3 (0,1,0)
32.15 2.7843 3.7 (1,0,2)
34.13 2.6274 4.3 (1,1,1)
39.65 2.2730 100.0 (1,1,2)
45.94 1.9755 16.5 (2,0,0)
46.13 1.9677 16.3 (0,2,0)
46.27 1.9622 16.0 (0,0,4)
47.46 1.9157 1.2 (2,0,1)
47.65 1.9087 1.2 (0,2,1)
47.67 1.9079 3.1 (1,1,3)
51.78 1.7655 1.1 (2,1,0)
52.08 1.7560 1.0 (0,1,4)
57.34 1.6069 1.6 (1,2,2)
67.14 1.3941 10.6 (2,2,0)
67.25 1.3921 10.4 (2,0,4)
67.40 1.3894 10.4 (0,2,4)
80.75 1.1901 12.7 (3,1,2)
81.03 1.1867 12.6 (1,3,2)
81.23 1.1843 12.3 (1,1,6)
85.43 1.1365 11.1 (2,2,4)
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Energy Properties

Formation Energy/atom
-0.48275
eV/atom
Energy/atom
-36.35897
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.3590
eV/atom
Volume/atom
15.25
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
3.4662
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.028400
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.375
Element Family
4d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2555
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4381
J/mol·K
Ω Parameter
0.6522
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.342%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2906
smaller = more stable mixing
VEC
8.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.166
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3337667
Reference Citation

The crystal structure and related material properties of TaCr(PdPt)3 were obtained from the Materials Project database (MP-ID: mp-3337667, 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_TaCr(PdPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95090312
_cell_length_b   3.93545425
_cell_length_c   7.84870041
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCr(PdPt)3
_chemical_formula_sum   'Ta1 Cr1 Pd3 Pt3'
_cell_volume   122.03629117
_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
  Ta  Ta0  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.25358952  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.74641048  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt6  1  0.00000000  0.50000000  0.25463787  1.0
  Pt  Pt7  1  0.00000000  0.50000000  0.74536213  1.0
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