Pr15Y5(Ir2Rh)4

High-Entropy Materials HEA

MP-ID: mp-3294345 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Pr15Y5(Ir2Rh)4

MP-ID

mp-3294345

Elements

Sites

Density

9.0982

g/cm³

Volume

822.68

Å³

Cell a

11.2149

Cell b

11.1782

Cell c

6.5624

α Angle

89.93

β Angle

89.93

γ Angle

90.07

Space Group

Point Group

Crystal System

Triclinic

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
15.80	5.6074	5.0	(2,0,0)
15.86	5.5891	3.1	(0,2,0)
22.31	3.9856	39.1	(2,-1,1)
22.31	3.9852	42.7	(2,1,1)
22.32	3.9834	45.0	(2,-1,-1)
22.33	3.9806	34.5	(1,-2,-1)
22.34	3.9803	44.8	(1,2,1)
22.34	3.9788	45.2	(2,1,-1)
22.35	3.9785	32.7	(1,-2,1)
22.37	3.9738	34.7	(1,2,-1)
25.11	3.5466	5.1	(3,-1,0)
25.13	3.5440	1.4	(3,1,0)
25.18	3.5373	3.7	(1,-3,0)
25.20	3.5347	4.6	(1,3,0)
27.18	3.2812	28.8	(0,0,2)
28.33	3.1503	24.0	(1,0,2)
28.34	3.1494	27.6	(0,1,2)
28.35	3.1481	26.1	(1,0,-2)
28.36	3.1473	27.2	(0,1,-2)
28.60	3.1211	55.7	(3,-1,1)
28.61	3.1204	58.0	(3,1,1)
28.62	3.1191	56.0	(3,-1,-1)
28.65	3.1162	54.2	(3,1,-1)
28.66	3.1148	65.2	(1,-3,-1)

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Energy Properties

Formation Energy/atom

-0.70348

eV/atom

Energy/atom

-33.76745

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7675

eV/atom

Volume/atom

25.71

Å³

c/a Ratio

0.5852

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

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 · 0.469

Element Family

Lanthanide

Solute Fraction

0.531

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2517

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4068

J/mol·K

Ω Parameter

1.4711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5215

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9029

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294345

Reference Citation

The crystal structure and related material properties of Pr15Y5(Ir2Rh)4 were obtained from the Materials Project database (MP-ID: mp-3294345, 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_Pr15Y5(Ir2Rh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21486734
_cell_length_b   11.17821206
_cell_length_c   6.56242473
_cell_angle_alpha   89.92805766
_cell_angle_beta   89.92808977
_cell_angle_gamma   90.07071215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr15Y5(Ir2Rh)4
_chemical_formula_sum   'Pr15 Y5 Ir8 Rh4'
_cell_volume   822.67784993
_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  0.28658263  0.09101022  0.38548736  1.0
  Pr  Pr1  1  0.28880322  0.91113571  0.88696026  1.0
  Pr  Pr2  1  0.71165801  0.08846307  0.88881496  1.0
  Pr  Pr3  1  0.71155782  0.91101286  0.38815793  1.0
  Pr  Pr4  1  0.58852915  0.78849908  0.88713145  1.0
  Pr  Pr5  1  0.58861747  0.21075458  0.38787708  1.0
  Pr  Pr6  1  0.41120889  0.78930937  0.38760701  1.0
  Pr  Pr7  1  0.41071832  0.21099704  0.88838765  1.0
  Pr  Pr8  1  0.21017530  0.41000497  0.61240058  1.0
  Pr  Pr9  1  0.21093015  0.58592317  0.11255572  1.0
  Pr  Pr10  1  0.79015563  0.41084983  0.11199691  1.0
  Pr  Pr11  1  0.78855311  0.58769127  0.61184757  1.0
  Pr  Pr12  1  0.91221142  0.71156631  0.11243767  1.0
  Pr  Pr13  1  0.91345640  0.28858857  0.61187643  1.0
  Pr  Pr14  1  0.08821071  0.71081500  0.61208234  1.0
  Y  Y15  1  0.08687185  0.29062561  0.10876929  1.0
  Y  Y16  1  0.00005707  0.00040912  0.50020331  1.0
  Y  Y17  1  0.00166505  0.00228204  0.00105434  1.0
  Y  Y18  1  0.50003654  0.49906897  0.00196254  1.0
  Y  Y19  1  0.49920781  0.49963458  0.50151145  1.0
  Ir  Ir20  1  0.85479685  0.15291848  0.24637053  1.0
  Ir  Ir21  1  0.85086726  0.85015203  0.75012537  1.0
  Ir  Ir22  1  0.14868367  0.15221958  0.75410393  1.0
  Ir  Ir23  1  0.14987509  0.85020279  0.25043025  1.0
  Ir  Ir24  1  0.64921271  0.34976047  0.75032770  1.0
  Ir  Ir25  1  0.64906427  0.65044512  0.25128810  1.0
  Ir  Ir26  1  0.34691483  0.34903243  0.24915140  1.0
  Ir  Ir27  1  0.35024122  0.64977284  0.75086463  1.0
  Rh  Rh28  1  0.49964918  0.00019962  0.12243340  1.0
  Rh  Rh29  1  0.49996683  0.00039403  0.62124639  1.0
  Rh  Rh30  1  0.00094056  0.49769133  0.87951883  1.0
  Rh  Rh31  1  0.00058099  0.49856994  0.37501564  1.0

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