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PrBiPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976884 · Space group: Fm-3m (#225)

Basic Information

Formula
PrBiPd2
MP-ID
mp-976884
Elements
3
Sites
4
Density
10.4451
g/cm³
Volume
89.46
ų
Cell a
5.0202
Å
Cell b
5.0202
Å
Cell c
5.0202
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
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 11)
2θd (Å)Ihkl
21.68 4.0989 2.8 (1,0,0)
25.09 3.5498 6.4 (1,1,0)
35.77 2.5101 100.0 (2,1,1)
42.22 2.1406 1.8 (2,2,1)
44.19 2.0495 2.1 (2,0,0)
51.49 1.7749 17.7 (2,2,0)
58.11 1.5875 3.0 (3,2,1)
64.28 1.4492 36.4 (3,3,2)
75.80 1.2550 11.3 (4,2,2)
81.31 1.1833 1.6 (4,1,1)
86.75 1.1225 16.5 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.69266
eV/atom
Energy/atom
-5.45398
eV/atom
Energy above Hull
0.0813
eV/atom
Uncorrected Energy
-5.4540
eV/atom
Volume/atom
22.37
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
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
88.095
GPa
GVRH
11.465
GPa
Young's Modulus E
32.965
GPa
Poisson Ratio ν
0.438
Pugh Ratio K/G
7.684
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
9.927
Lame λ
80.452
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 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
6.6330
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.814%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4435
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.762
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.414
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.9270
Homogeneous Poisson ν
0.4380
Debye Temperature
138.6
K
Sound Velocity
1,192.0
m/s
Homogeneity
0.4380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976884
Reference Citation

The crystal structure and related material properties of PrBiPd2 were obtained from the Materials Project database (MP-ID: mp-976884, 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_PrBiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02014561
_cell_length_b   5.02014561
_cell_length_c   5.02014561
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBiPd2
_chemical_formula_sum   'Pr1 Bi1 Pd2'
_cell_volume   89.46104013
_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
  Pr  Pr0  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi1  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.25000000  0.25000000  0.25000000  1.0
  Pd  Pd3  1  0.75000000  0.75000000  0.75000000  1.0
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