Pr20Ir10PtRh
High-Entropy Materials HEAMP-ID: mp-3296842 · Space group: P1 (#1)
Basic Information
Formula
Pr20Ir10PtRh
MP-ID
mp-3296842
Elements
4
Sites
32
Density
9.8553
g/cm³
Volume
848.92
ų
Cell a
11.3305
Å
Cell b
11.3267
Å
Cell c
6.6148
Å
α Angle
90.08
°
β Angle
90.07
°
γ Angle
89.96
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 7.80 | 11.3305 | 2.4 | (1,0,0) |
| 7.81 | 11.3267 | 2.9 | (0,1,0) |
| 11.04 | 8.0132 | 4.1 | (1,1,0) |
| 11.05 | 8.0078 | 3.4 | (1,-1,0) |
| 13.39 | 6.6148 | 1.3 | (0,0,1) |
| 15.50 | 5.7155 | 1.0 | (0,1,-1) |
| 15.64 | 5.6653 | 4.8 | (2,0,0) |
| 15.65 | 5.6633 | 4.7 | (0,2,0) |
| 22.08 | 4.0264 | 21.9 | (2,1,-1) |
| 22.08 | 4.0260 | 31.7 | (1,2,-1) |
| 22.10 | 4.0226 | 21.4 | (1,-2,1) |
| 22.10 | 4.0226 | 31.2 | (2,-1,-1) |
| 22.11 | 4.0208 | 29.7 | (2,-1,1) |
| 22.11 | 4.0198 | 20.2 | (1,-2,-1) |
| 22.11 | 4.0198 | 20.9 | (2,1,1) |
| 22.12 | 4.0191 | 30.4 | (1,2,1) |
| 22.19 | 4.0066 | 19.1 | (2,2,0) |
| 22.20 | 4.0039 | 19.7 | (2,-2,0) |
| 24.85 | 3.5836 | 1.8 | (3,1,0) |
| 24.85 | 3.5827 | 1.3 | (1,3,0) |
| 24.86 | 3.5822 | 1.1 | (3,-1,0) |
| 24.86 | 3.5812 | 1.7 | (1,-3,0) |
| 26.96 | 3.3074 | 10.9 | (0,0,2) |
| 28.10 | 3.1760 | 8.6 | (0,1,-2) |
Energy Properties
Formation Energy/atom
-0.68961
eV/atom
Energy/atom
-37.79263
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.7926
eV/atom
Volume/atom
26.53
ų
c/a Ratio
0.5838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4648
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000550
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
11.7992
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.215%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5248
smaller = more stable mixing
VEC
5.281
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.074
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-3296842
Reference Citation
The crystal structure and related material properties of Pr20Ir10PtRh were obtained from the Materials Project database (MP-ID: mp-3296842, 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_Pr20Ir10PtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33050805
_cell_length_b 11.32666636
_cell_length_c 6.61478251
_cell_angle_alpha 90.08065674
_cell_angle_beta 90.06878736
_cell_angle_gamma 89.96119072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr20Ir10PtRh
_chemical_formula_sum 'Pr20 Ir10 Pt1 Rh1'
_cell_volume 848.91893090
_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 0.29143202 0.08994404 0.38825773 1.0
Pr Pr1 1 0.29292989 0.90779264 0.88416812 1.0
Pr Pr2 1 0.70507053 0.08952743 0.87883996 1.0
Pr Pr3 1 0.70551940 0.90619258 0.38774786 1.0
Pr Pr4 1 0.59147696 0.79099383 0.88648501 1.0
Pr Pr5 1 0.58610604 0.20817031 0.38823074 1.0
Pr Pr6 1 0.40846353 0.79212245 0.38857516 1.0
Pr Pr7 1 0.40742934 0.20718412 0.88574444 1.0
Pr Pr8 1 0.20810597 0.40852773 0.61183036 1.0
Pr Pr9 1 0.20738536 0.59312521 0.11371880 1.0
Pr Pr10 1 0.79201135 0.41246383 0.11331650 1.0
Pr Pr11 1 0.79364358 0.59263079 0.61249641 1.0
Pr Pr12 1 0.90841347 0.70820179 0.11363877 1.0
Pr Pr13 1 0.91067302 0.29586325 0.61956297 1.0
Pr Pr14 1 0.09207022 0.70616976 0.61431903 1.0
Pr Pr15 1 0.09515415 0.29473658 0.11385098 1.0
Pr Pr16 1 0.00088634 0.99819603 0.50065264 1.0
Pr Pr17 1 0.00172631 0.99920782 0.00009723 1.0
Pr Pr18 1 0.49922873 0.49933798 0.00012187 1.0
Pr Pr19 1 0.50057027 0.50061644 0.50132187 1.0
Ir Ir20 1 0.84656372 0.84877812 0.74958559 1.0
Ir Ir21 1 0.15149684 0.15311447 0.74947890 1.0
Ir Ir22 1 0.15574059 0.84759090 0.25026591 1.0
Ir Ir23 1 0.65421540 0.34538796 0.74948254 1.0
Ir Ir24 1 0.65285298 0.65397248 0.24974424 1.0
Ir Ir25 1 0.34925010 0.34384992 0.25106640 1.0
Ir Ir26 1 0.34622564 0.65360342 0.74973046 1.0
Ir Ir27 1 0.49997113 0.00025223 0.62174655 1.0
Ir Ir28 1 0.99975131 0.50002211 0.88148230 1.0
Ir Ir29 1 0.00031589 0.49914226 0.37722827 1.0
Pt Pt30 1 0.84413752 0.15342864 0.25018631 1.0
Rh Rh31 1 0.50118437 0.99985488 0.11703210 1.0
