YbPrPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981530 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YbPrPd2

MP-ID

mp-981530

Elements

Sites

Density

9.8707

g/cm³

Volume

88.62

Å³

Cell a

5.0044

Cell b

5.0044

Cell c

5.0044

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
25.17	3.5386	3.9	(1,1,0)
35.89	2.5022	100.0	(2,1,1)
44.34	2.0430	1.2	(2,2,2)
51.66	1.7693	17.6	(2,2,0)
58.31	1.5825	1.7	(3,2,1)
64.50	1.4446	35.8	(3,3,2)
76.08	1.2511	11.1	(4,2,2)
87.09	1.1190	16.0	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.83206

eV/atom

Energy/atom

-28.79562

eV/atom

Energy above Hull

0.0802

eV/atom

Uncorrected Energy

-28.7956

eV/atom

Volume/atom

22.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

64.730

GPa

G_VRH

12.754

GPa

Young's Modulus E

35.904

GPa

Poisson Ratio ν

0.408

Pugh Ratio K/G

5.075

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.363

Lame λ

56.227

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5426

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.375

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3630

Homogeneous Poisson ν

0.4080

Debye Temperature

184.6

Sound Velocity

1,288.1

m/s

Homogeneity

0.4080

Related Tasks

Related computation task IDs (5)

aaadnztg aaadwivx aaaetebd aaafsmmv aaahazxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981530

Reference Citation

The crystal structure and related material properties of YbPrPd2 were obtained from the Materials Project database (MP-ID: mp-981530, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_YbPrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00438347
_cell_length_b   5.00438347
_cell_length_c   5.00438347
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPrPd2
_chemical_formula_sum   'Yb1 Pr1 Pd2'
_cell_volume   88.62101993
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.50000000  0.50000000  0.50000000  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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