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Pr2ZnIrRh

High-Entropy Materials HEA

MP-ID: mp-3249732 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Pr2ZnIrRh
MP-ID
mp-3249732
Elements
4
Sites
5
Density
9.8618
g/cm³
Volume
108.16
ų
Cell a
5.6401
Å
Cell b
5.6401
Å
Cell c
5.6401
Å
α Angle
135.95
°
β Angle
116.41
°
γ Angle
80.59
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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)
2θd (Å)Ihkl
18.14 4.8901 16.4 (1,0,0)
20.65 4.3017 15.8 (1,1,-1)
23.43 3.7963 19.7 (0,1,0)
25.85 3.4465 41.4 (1,-1,0)
30.07 2.9718 1.3 (1,-1,1)
33.31 2.6897 72.3 (2,0,-1)
33.31 2.6897 24.1 (1,1,-2)
34.73 2.5829 39.8 (2,1,-1)
36.76 2.4451 71.9 (2,0,0)
37.90 2.3738 70.4 (1,2,-1)
38.47 2.3400 100.0 (2,-1,0)
38.47 2.3400 33.3 (0,1,-2)
42.01 2.1509 23.7 (2,2,-2)
42.75 2.1152 50.0 (1,-1,-1)
46.79 1.9414 2.4 (1,-2,0)
47.07 1.9306 1.1 (2,-1,1)
47.93 1.8981 1.7 (0,2,0)
47.93 1.8981 1.7 (2,0,-2)
49.12 1.8547 4.0 (3,0,-1)
49.12 1.8547 1.3 (1,2,-3)
49.98 1.8247 2.1 (2,2,-1)
50.89 1.7942 5.2 (2,-2,1)
50.89 1.7942 5.2 (1,-1,2)
52.52 1.7424 1.5 (3,1,-1)
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Energy Properties

Formation Energy/atom
-0.69109
eV/atom
Energy/atom
-29.53391
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5339
eV/atom
Volume/atom
21.63
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
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 · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
6.0281
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.936%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4972
smaller = more stable mixing
VEC
7.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.971
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcxhs

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249732
Reference Citation

The crystal structure and related material properties of Pr2ZnIrRh were obtained from the Materials Project database (MP-ID: mp-3249732, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Pr2ZnIrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64005997
_cell_length_b   5.64005979
_cell_length_c   5.64005913
_cell_angle_alpha   135.94796979
_cell_angle_beta   116.40738115
_cell_angle_gamma   80.59226121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2ZnIrRh
_chemical_formula_sum   'Pr2 Zn1 Ir1 Rh1'
_cell_volume   108.15930559
_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  0.69965936  0.19747424  0.50218512  1.0
  Pr  Pr1  1  0.30471088  0.80252676  0.50218612  1.0
  Zn  Zn2  1  0.99748392  1.00000000  0.99748392  1.0
  Ir  Ir3  1  0.74266667  0.50000000  0.24266567  1.0
  Rh  Rh4  1  0.25547918  0.50000100  0.75548018  1.0
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