Pr20Ir10RuRh
High-Entropy Materials HEAMP-ID: mp-3294403 · Space group: P4 (#75)
Basic Information
Formula
Pr20Ir10RuRh
MP-ID
mp-3294403
Elements
4
Sites
32
Density
9.7090
g/cm³
Volume
845.63
ų
Cell a
11.2965
Å
Cell b
11.2965
Å
Cell c
6.6267
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.50 | 5.7158 | 1.6 | (1,0,1) |
| 15.69 | 5.6482 | 1.0 | (2,0,0) |
| 17.39 | 5.1001 | 1.1 | (1,1,1) |
| 22.13 | 4.0176 | 60.9 | (2,1,1) |
| 22.26 | 3.9939 | 7.8 | (2,2,0) |
| 26.91 | 3.3134 | 2.4 | (0,0,2) |
| 28.07 | 3.1794 | 13.4 | (1,0,2) |
| 28.38 | 3.1445 | 84.2 | (3,1,1) |
| 31.30 | 2.8579 | 24.4 | (2,0,2) |
| 31.59 | 2.8325 | 64.7 | (3,2,1) |
| 32.31 | 2.7706 | 71.4 | (2,1,2) |
| 33.66 | 2.6626 | 13.6 | (3,3,0) |
| 35.45 | 2.5319 | 99.0 | (4,1,1) |
| 35.54 | 2.5260 | 100.0 | (4,2,0) |
| 36.11 | 2.4875 | 39.1 | (3,0,2) |
| 37.01 | 2.4293 | 72.1 | (3,1,2) |
| 38.13 | 2.3603 | 30.5 | (4,2,1) |
| 39.59 | 2.2765 | 15.7 | (3,2,2) |
| 40.73 | 2.2154 | 3.7 | (5,1,0) |
| 42.04 | 2.1493 | 30.0 | (4,0,2) |
| 42.26 | 2.1384 | 5.9 | (4,3,1) |
| 42.83 | 2.1114 | 2.2 | (4,1,2) |
| 43.61 | 2.0755 | 7.9 | (3,3,2) |
| 44.78 | 2.0239 | 55.8 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.62946
eV/atom
Energy/atom
-36.91800
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.9180
eV/atom
Volume/atom
26.43
ų
c/a Ratio
0.5866
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8738
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2652
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.347%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5214
smaller = more stable mixing
VEC
5.219
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6303
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294403
Reference Citation
The crystal structure and related material properties of Pr20Ir10RuRh were obtained from the Materials Project database (MP-ID: mp-3294403, 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_Pr20Ir10RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29645742
_cell_length_b 11.29645742
_cell_length_c 6.62669285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr20Ir10RuRh
_chemical_formula_sum 'Pr20 Ir10 Ru1 Rh1'
_cell_volume 845.63194549
_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 0.29348756 0.08976695 0.38875653 1.0
Pr Pr1 1 0.29373532 0.90902959 0.89095519 1.0
Pr Pr2 1 0.70626468 0.09097041 0.89095519 1.0
Pr Pr3 1 0.70651244 0.91023305 0.38875653 1.0
Pr Pr4 1 0.59097041 0.79373532 0.89095519 1.0
Pr Pr5 1 0.58976695 0.20651244 0.38875653 1.0
Pr Pr6 1 0.41023305 0.79348756 0.38875653 1.0
Pr Pr7 1 0.40902959 0.20626468 0.89095519 1.0
Pr Pr8 1 0.20806730 0.40862588 0.60959771 1.0
Pr Pr9 1 0.20871910 0.59103263 0.11204828 1.0
Pr Pr10 1 0.79128090 0.40896737 0.11204828 1.0
Pr Pr11 1 0.79193270 0.59137412 0.60959771 1.0
Pr Pr12 1 0.90896737 0.70871910 0.11204828 1.0
Pr Pr13 1 0.90862588 0.29193270 0.60959771 1.0
Pr Pr14 1 0.09137412 0.70806730 0.60959771 1.0
Pr Pr15 1 0.09103263 0.29128090 0.11204828 1.0
Pr Pr16 1 0.00000000 0.00000000 0.49824017 1.0
Pr Pr17 1 0.00000000 0.00000000 0.99759418 1.0
Pr Pr18 1 0.50000000 0.50000000 0.99759418 1.0
Pr Pr19 1 0.50000000 0.50000000 0.49824017 1.0
Ir Ir20 1 0.84640648 0.15385172 0.25012188 1.0
Ir Ir21 1 0.84842449 0.84463865 0.74862338 1.0
Ir Ir22 1 0.15157551 0.15536135 0.74862338 1.0
Ir Ir23 1 0.15359352 0.84614828 0.25012188 1.0
Ir Ir24 1 0.65536135 0.34842449 0.74862338 1.0
Ir Ir25 1 0.65385172 0.65359352 0.25012188 1.0
Ir Ir26 1 0.34614828 0.34640648 0.25012188 1.0
Ir Ir27 1 0.34463865 0.65157551 0.74862338 1.0
Ir Ir28 1 0.50000000 0.00000000 0.62751325 1.0
Ir Ir29 1 0.00000000 0.50000000 0.37406385 1.0
Ru Ru30 1 0.50000000 0.00000000 0.12479037 1.0
Rh Rh31 1 0.00000000 0.50000000 0.88155798 1.0
