Pr3IrAu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295115 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr3IrAu3

MP-ID

mp-3295115

Elements

Sites

Density

11.7894

g/cm³

Volume

339.69

Å³

Cell a

8.3066

Cell b

8.3066

Cell c

8.3066

α Angle

114.32

β Angle

114.32

γ Angle

114.32

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
20.79	4.2722	2.0	(1,1,-1)
20.79	4.2722	4.1	(1,-1,1)
22.06	4.0295	8.7	(2,-1,-1)
24.43	3.6437	8.2	(2,0,-1)
30.50	2.9313	18.0	(2,1,-2)
30.50	2.9313	36.0	(2,-1,-2)
30.51	2.9296	8.8	(1,1,0)
33.15	2.7026	12.8	(3,-1,-1)
33.16	2.7013	16.8	(2,0,0)
33.98	2.6379	100.0	(3,-1,-2)
35.62	2.5203	46.2	(3,0,-2)
35.64	2.5192	62.6	(2,1,-1)
35.64	2.5192	31.3	(1,-1,2)
40.18	2.2445	3.1	(3,-2,-2)
40.19	2.2438	23.1	(3,0,-1)
40.19	2.2438	11.5	(1,0,-3)
42.30	2.1367	13.8	(3,1,-3)
44.34	2.0431	10.6	(4,-1,-2)
44.35	2.0426	4.3	(3,1,-2)
44.35	2.0426	8.3	(2,-1,-3)
45.03	2.0131	1.2	(1,1,1)
46.94	1.9357	17.6	(4,-1,-3)
46.98	1.9343	5.5	(2,1,0)
48.21	1.8878	17.8	(4,0,-3)

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Energy Properties

Formation Energy/atom

-0.86495

eV/atom

Energy/atom

-42.62582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.6258

eV/atom

Volume/atom

24.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.0210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6651

smaller = more stable mixing

VEC

7.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.429

Related Tasks

Related computation task IDs (1)

aaahfmlf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295115

Reference Citation

The crystal structure and related material properties of Pr3IrAu3 were obtained from the Materials Project database (MP-ID: mp-3295115, 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_Pr3IrAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30659745
_cell_length_b   8.30659743
_cell_length_c   8.30659737
_cell_angle_alpha   114.32424794
_cell_angle_beta   114.32424762
_cell_angle_gamma   114.32424000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3IrAu3
_chemical_formula_sum   'Pr6 Ir2 Au6'
_cell_volume   339.68502444
_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  0.04343349  0.39463208  0.28172379  1.0
  Pr  Pr1  1  0.39463208  0.28172379  0.04343349  1.0
  Pr  Pr2  1  0.71827621  0.95656651  0.60536792  1.0
  Pr  Pr3  1  0.28172379  0.04343349  0.39463208  1.0
  Pr  Pr4  1  0.60536792  0.71827621  0.95656651  1.0
  Pr  Pr5  1  0.95656651  0.60536792  0.71827621  1.0
  Ir  Ir6  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au8  1  0.43974936  0.94588972  0.77861145  1.0
  Au  Au9  1  0.94588972  0.77861145  0.43974936  1.0
  Au  Au10  1  0.22138855  0.56025064  0.05411028  1.0
  Au  Au11  1  0.77861145  0.43974936  0.94588972  1.0
  Au  Au12  1  0.05411028  0.22138855  0.56025064  1.0
  Au  Au13  1  0.56025064  0.05411028  0.22138855  1.0

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