Pr14IrPd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296364 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Pr14IrPd5

MP-ID

mp-3296364

Elements

Sites

Density

7.5452

g/cm³

Volume

593.56

Å³

Cell a

10.2356

Cell b

10.2248

Cell c

6.5512

α Angle

89.87

β Angle

90.00

γ Angle

120.03

Space Group

Point Group

Crystal System

Monoclinic

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
9.98	8.8612	5.8	(1,-1,0)
9.99	8.8518	6.0	(0,1,0)
13.52	6.5512	1.8	(0,0,1)
16.81	5.2726	2.0	(0,1,1)
16.82	5.2712	15.3	(1,-1,-1)
16.84	5.2645	16.3	(1,-1,1)
16.86	5.2591	1.8	(0,1,-1)
17.35	5.1124	15.4	(1,-2,0)
20.04	4.4306	3.1	(2,-2,0)
22.04	4.0330	1.4	(2,-1,1)
26.61	3.3502	9.3	(3,-2,0)
26.63	3.3477	8.6	(2,-3,0)
26.64	3.3462	7.4	(1,-3,0)
27.22	3.2756	11.8	(0,0,2)
29.04	3.0747	18.8	(0,1,2)
29.05	3.0737	52.3	(1,-1,-2)
29.08	3.0711	47.2	(1,-1,2)
29.09	3.0693	19.9	(0,1,-2)
29.95	2.9835	46.3	(2,-3,-1)
29.95	2.9834	48.4	(3,-2,-1)
29.95	2.9830	40.9	(1,-3,-1)
29.96	2.9822	44.2	(3,-2,1)
30.00	2.9786	47.1	(2,-3,1)
30.02	2.9769	25.9	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.50665

eV/atom

Energy/atom

-29.44750

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4475

eV/atom

Volume/atom

29.68

Å³

c/a Ratio

0.6400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0639

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.700

Element Family

Lanthanide

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7460

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2025

J/mol·K

Ω Parameter

7.1431

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.943%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4903

smaller = more stable mixing

VEC

5.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6791

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.678

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.700

Related Tasks

Related computation task IDs (1)

aaahfohg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296364

Reference Citation

The crystal structure and related material properties of Pr14IrPd5 were obtained from the Materials Project database (MP-ID: mp-3296364, 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_Pr14IrPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23557505
_cell_length_b   10.22480351
_cell_length_c   6.55120206
_cell_angle_alpha   89.86689662
_cell_angle_beta   90.00000001
_cell_angle_gamma   120.03485786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr14IrPd5
_chemical_formula_sum   'Pr14 Ir1 Pd5'
_cell_volume   593.56000049
_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
  Pr  Pr0  1  0.33139951  0.66280102  0.46226932  1.0
  Pr  Pr1  1  0.66652842  0.33305684  0.95305310  1.0
  Pr  Pr2  1  0.12502068  0.87333175  0.24178749  1.0
  Pr  Pr3  1  0.74831208  0.87333175  0.24178749  1.0
  Pr  Pr4  1  0.12683778  0.25367457  0.25171774  1.0
  Pr  Pr5  1  0.88222444  0.13015191  0.74220125  1.0
  Pr  Pr6  1  0.24792647  0.13015191  0.74220125  1.0
  Pr  Pr7  1  0.87327311  0.74654622  0.74050388  1.0
  Pr  Pr8  1  0.53486879  0.46079660  0.44297323  1.0
  Pr  Pr9  1  0.92592781  0.46079660  0.44297323  1.0
  Pr  Pr10  1  0.53657708  0.07315416  0.44794592  1.0
  Pr  Pr11  1  0.45725286  0.53553690  0.94063818  1.0
  Pr  Pr12  1  0.07828404  0.53553690  0.94063818  1.0
  Pr  Pr13  1  0.46421995  0.92843991  0.94736917  1.0
  Ir  Ir14  1  0.18971760  0.37943420  0.69163790  1.0
  Pd  Pd15  1  0.80908931  0.18810992  0.19368701  1.0
  Pd  Pd16  1  0.37902061  0.18810992  0.19368701  1.0
  Pd  Pd17  1  0.81039653  0.62079405  0.19450639  1.0
  Pd  Pd18  1  0.18995823  0.81312293  0.69525613  1.0
  Pd  Pd19  1  0.62316470  0.81312293  0.69525613  1.0

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