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PrNdZnIr2

High-Entropy Materials HEA

MP-ID: mp-3253003 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
PrNdZnIr2
MP-ID
mp-3253003
Elements
4
Sites
5
Density
11.3516
g/cm³
Volume
107.52
ų
Cell a
5.6412
Å
Cell b
5.6412
Å
Cell c
5.6412
Å
α Angle
136.14
°
β Angle
116.85
°
γ Angle
80.05
°
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
18.19 4.8764 4.3 (0,1,-1)
20.56 4.3198 37.5 (1,1,-1)
23.49 3.7870 50.8 (1,0,-1)
25.98 3.4302 15.9 (0,0,1)
25.98 3.4302 15.9 (1,-1,0)
33.35 2.6863 73.8 (1,1,-2)
33.35 2.6863 24.6 (2,0,-1)
34.65 2.5887 17.0 (1,2,-2)
34.65 2.5887 17.0 (2,1,-1)
36.86 2.4382 100.0 (0,2,-2)
37.84 2.3775 49.0 (2,1,-2)
37.84 2.3775 49.0 (1,2,-1)
38.66 2.3290 90.4 (0,1,-2)
38.66 2.3290 90.4 (1,-2,1)
41.82 2.1599 34.5 (2,2,-2)
42.93 2.1066 63.0 (1,-1,-1)
48.05 1.8935 8.4 (2,0,-2)
49.20 1.8521 10.4 (1,2,-3)
49.20 1.8521 3.5 (3,0,-1)
51.21 1.7839 5.9 (1,-1,2)
51.21 1.7839 5.9 (2,-2,1)
52.49 1.7435 3.5 (1,3,-3)
52.49 1.7435 3.5 (3,1,-1)
55.40 1.6584 6.4 (2,3,-3)
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Energy Properties

Formation Energy/atom
-0.71479
eV/atom
Energy/atom
-35.20504
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.2050
eV/atom
Volume/atom
21.50
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
Ir · 0.400
Element Family
5d-TM
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
0.9250
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.685%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4763
smaller = more stable mixing
VEC
7.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.776
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdcdn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253003
Reference Citation

The crystal structure and related material properties of PrNdZnIr2 were obtained from the Materials Project database (MP-ID: mp-3253003, 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_PrNdZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64117609
_cell_length_b   5.64117652
_cell_length_c   5.64117708
_cell_angle_alpha   136.14444279
_cell_angle_beta   116.85325836
_cell_angle_gamma   80.04958452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNdZnIr2
_chemical_formula_sum   'Pr1 Nd1 Zn1 Ir2'
_cell_volume   107.51638183
_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  0.30194593  0.80194593  0.49999900  1.0
  Nd  Nd1  1  0.69808461  0.19808461  0.50000000  1.0
  Zn  Zn2  1  0.99939721  0.99939721  1.00000000  1.0
  Ir  Ir3  1  0.73953978  0.50028612  0.23925366  1.0
  Ir  Ir4  1  0.26103347  0.50028512  0.76074634  1.0
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