PrPPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10867 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrPPd

MP-ID

mp-10867

Elements

Sites

Density

7.4854

g/cm³

Volume

123.48

Å³

Cell a

4.2359

Cell b

4.2359

Cell c

7.9462

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
24.26	3.6684	8.4	(1,0,-1,0)
24.26	3.6684	4.2	(1,-1,0,0)
26.77	3.3306	11.7	(1,0,-1,1)
26.77	3.3306	5.8	(1,-1,0,1)
33.24	2.6952	100.0	(1,0,-1,2)
42.08	2.1475	3.6	(1,0,-1,3)
42.08	2.1475	1.8	(1,-1,0,3)
42.69	2.1180	14.6	(1,1,-2,0)
42.69	2.1180	29.1	(2,-1,-1,0)
45.67	1.9866	12.0	(0,0,0,4)
49.71	1.8342	1.3	(2,0,-2,0)
51.11	1.7872	2.0	(2,0,-2,1)
51.11	1.7872	1.0	(2,-2,0,1)
52.38	1.7469	3.3	(1,0,-1,4)
55.15	1.6653	15.5	(2,0,-2,2)
55.15	1.6653	7.7	(2,-2,0,2)
61.49	1.5079	1.2	(2,0,-2,3)
63.83	1.4583	1.5	(1,0,-1,5)
64.29	1.4489	8.5	(1,1,-2,4)
64.29	1.4489	17.0	(2,-1,-1,4)
68.72	1.3659	1.2	(3,-1,-2,1)
72.16	1.3091	6.9	(2,1,-3,2)
72.16	1.3091	6.9	(3,-1,-2,2)
72.16	1.3091	6.9	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-1.22783

eV/atom

Energy/atom

-6.35810

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8148

eV/atom

Volume/atom

20.58

Å³

c/a Ratio

1.8759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

16.1169

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5021

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.633

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmiop aaadstrh aaaehmwt aaaeutqb aaafxhur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10867

Reference Citation

The crystal structure and related material properties of PrPPd were obtained from the Materials Project database (MP-ID: mp-10867, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PrPPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23590518
_cell_length_b   4.23590528
_cell_length_c   7.94618847
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrPPd
_chemical_formula_sum   'Pr2 P2 Pd2'
_cell_volume   123.47585365
_cell_formula_units_Z   2
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  -0.00000000  -0.00000000  0.50000000  1.0
  Pr  Pr1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  P  P2  1  0.66666700  0.33333300  0.25000000  1.0
  P  P3  1  0.33333300  0.66666700  0.75000000  1.0
  Pd  Pd4  1  0.33333300  0.66666700  0.25000000  1.0
  Pd  Pd5  1  0.66666700  0.33333300  0.75000000  1.0

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