PrPbAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018896 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrPbAu

MP-ID

mp-1018896

Elements

Sites

Density

11.1363

g/cm³

Volume

162.55

Å³

Cell a

4.9075

Cell b

4.9075

Cell c

7.7938

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

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
20.90	4.2500	3.6	(1,0,-1,0)
22.82	3.8969	20.2	(0,0,0,2)
31.14	2.8723	100.0	(1,0,-1,2)
36.62	2.4537	27.4	(1,1,-2,0)
36.62	2.4537	54.8	(2,-1,-1,0)
43.59	2.0764	7.9	(1,1,-2,2)
43.59	2.0764	15.8	(2,-1,-1,2)
46.61	1.9485	14.0	(0,0,0,4)
48.81	1.8656	29.0	(2,0,-2,2)
60.69	1.5259	38.5	(2,-1,-1,4)
62.54	1.4851	9.3	(2,1,-3,2)
62.54	1.4851	9.3	(3,-1,-2,2)
62.54	1.4851	9.3	(3,-2,-1,2)
65.94	1.4167	10.0	(3,0,-3,0)
65.94	1.4167	5.0	(3,-3,0,0)
70.76	1.3314	3.9	(3,0,-3,2)
70.76	1.3314	2.0	(3,-3,0,2)
76.72	1.2422	7.8	(1,0,-1,6)
77.86	1.2269	3.2	(2,2,-4,0)
77.86	1.2269	6.4	(4,-2,-2,0)
82.41	1.1702	1.4	(2,2,-4,2)
82.41	1.1702	2.7	(4,-2,-2,2)
84.37	1.1480	3.9	(2,-1,-1,6)
84.57	1.1458	10.5	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

-0.57529

eV/atom

Energy/atom

-4.50262

eV/atom

Energy above Hull

0.0369

eV/atom

Uncorrected Energy

-4.5026

eV/atom

Volume/atom

27.09

Å³

c/a Ratio

1.5882

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0245

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

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

3.7923

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6211

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.525

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.405

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmqus aaadsoqu aaadxvvv aaaeuntg aaafxgyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018896

Reference Citation

The crystal structure and related material properties of PrPbAu were obtained from the Materials Project database (MP-ID: mp-1018896, 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_PrPbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90744522
_cell_length_b   4.90744522
_cell_length_c   7.79382400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrPbAu
_chemical_formula_sum   'Pr2 Pb2 Au2'
_cell_volume   162.55195332
_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
  Pb  Pb2  1  0.33333300  0.66666700  0.75000000  1.0
  Pb  Pb3  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au4  1  0.33333300  0.66666700  0.25000000  1.0
  Au  Au5  1  0.66666700  0.33333300  0.75000000  1.0

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