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Pa(Pd3Pt)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253011 · Space group: Fmmm (#69)

Basic Information

Formula
Pa(Pd3Pt)2
MP-ID
mp-3253011
Elements
3
Sites
9
Density
14.3303
g/cm³
Volume
145.97
ų
Cell a
6.3692
Å
Cell b
6.3692
Å
Cell c
6.2546
Å
α Angle
96.04
°
β Angle
96.04
°
γ Angle
142.49
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
14.99 5.9099 23.5 (0,0,1)
30.25 2.9550 5.0 (0,0,2)
32.10 2.7881 16.8 (2,-1,-1)
38.83 2.3193 50.0 (2,-1,-2)
38.83 2.3193 100.0 (1,-2,2)
38.83 2.3193 50.0 (2,-1,1)
44.23 2.0477 34.6 (1,1,-1)
45.10 2.0103 32.7 (3,-3,0)
46.08 1.9700 30.7 (0,0,3)
46.96 1.9349 1.5 (1,1,-2)
46.96 1.9349 1.5 (1,1,0)
47.79 1.9032 1.5 (3,-3,-1)
47.79 1.9032 1.5 (3,-3,1)
49.99 1.8245 1.3 (2,-1,-3)
49.99 1.8245 2.5 (1,-2,3)
49.99 1.8245 1.3 (2,-1,2)
54.52 1.6831 1.1 (1,1,-3)
54.52 1.6831 1.1 (1,1,1)
55.27 1.6622 1.0 (3,-3,-2)
55.27 1.6622 1.0 (3,-3,2)
63.98 1.4552 1.4 (1,-2,4)
65.01 1.4346 21.9 (4,-2,-1)
65.78 1.4197 10.6 (1,1,-4)
65.78 1.4197 10.6 (1,1,2)
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Energy Properties

Formation Energy/atom
-0.56034
eV/atom
Energy/atom
-35.84858
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8486
eV/atom
Volume/atom
16.22
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
0.0000
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 · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
1.1173
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.409%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2286
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.852
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253011
Reference Citation

The crystal structure and related material properties of Pa(Pd3Pt)2 were obtained from the Materials Project database (MP-ID: mp-3253011, 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_Pa(Pd3Pt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36916805
_cell_length_b   6.36916802
_cell_length_c   6.25462702
_cell_angle_alpha   96.04197825
_cell_angle_beta   96.04199521
_cell_angle_gamma   142.49230220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa(Pd3Pt)2
_chemical_formula_sum   'Pa1 Pd6 Pt2'
_cell_volume   145.97240171
_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
  Pa  Pa0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.33304177  0.99902745  0.33207022  1.0
  Pd  Pd2  1  0.99902745  0.33304177  0.33207022  1.0
  Pd  Pd3  1  0.66887803  0.66887803  0.33775605  1.0
  Pd  Pd4  1  0.33112297  0.33112297  0.66224495  1.0
  Pd  Pd5  1  0.66695823  0.00097255  0.66792978  1.0
  Pd  Pd6  1  0.00097255  0.66695823  0.66792978  1.0
  Pt  Pt7  1  0.66625264  0.33374836  1.00000000  1.0
  Pt  Pt8  1  0.33374836  0.66625264  0.00000000  1.0
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