PrInPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079206 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrInPd

MP-ID

mp-1079206

Elements

Sites

Density

8.5009

g/cm³

Volume

212.22

Å³

Cell a

7.8256

Cell b

7.8256

Cell c

4.0015

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
26.30	3.3886	6.8	(2,0,-2,0)
31.99	2.7976	96.9	(2,-1,-1,1)
34.69	2.5859	100.0	(2,0,-2,1)
35.03	2.5615	36.6	(3,-1,-2,0)
35.03	2.5615	18.3	(2,1,-3,0)
39.91	2.2591	34.1	(3,0,-3,0)
41.87	2.1574	26.5	(3,-1,-2,1)
45.33	2.0007	25.8	(0,0,0,2)
46.41	1.9564	4.9	(4,-2,-2,0)
48.43	1.8797	4.2	(4,-3,-1,0)
48.43	1.8797	8.3	(4,-1,-3,0)
52.03	1.7576	2.0	(4,-2,-2,1)
53.16	1.7229	2.0	(2,0,-2,2)
53.89	1.7013	11.9	(4,-1,-3,1)
53.89	1.7013	6.0	(3,1,-4,1)
54.13	1.6943	4.0	(4,0,-4,0)
58.54	1.5768	24.3	(3,-1,-2,2)
59.22	1.5602	1.3	(4,0,-4,1)
59.45	1.5548	1.7	(5,-2,-3,0)
61.96	1.4978	6.1	(3,-3,0,2)
61.96	1.4978	12.2	(3,0,-3,2)
62.84	1.4789	2.2	(5,-4,-1,0)
62.84	1.4789	2.2	(5,-1,-4,0)
62.84	1.4789	2.2	(4,1,-5,0)

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Energy Properties

Formation Energy/atom

-0.76504

eV/atom

Energy/atom

-5.00988

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8354

eV/atom

Volume/atom

23.58

Å³

c/a Ratio

0.5113

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

0.000

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

1.8550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4402

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.688

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)

aaadndje aaadrciw aaaelzye aaaeucle aaafivxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079206

Reference Citation

The crystal structure and related material properties of PrInPd were obtained from the Materials Project database (MP-ID: mp-1079206, 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_PrInPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82561705
_cell_length_b   7.82561705
_cell_length_c   4.00147861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrInPd
_chemical_formula_sum   'Pr3 In3 Pd3'
_cell_volume   212.22095907
_cell_formula_units_Z   3
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  0.41316111  0.41316111  0.50000000  1.0
  Pr  Pr1  1  0.58683889  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.00000000  0.58683889  0.50000000  1.0
  In  In3  1  0.74863732  0.74863732  -0.00000000  1.0
  In  In4  1  0.25136268  0.00000000  -0.00000000  1.0
  In  In5  1  0.00000000  0.25136268  0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd8  1  0.00000000  -0.00000000  0.50000000  1.0

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