PrIn2Pd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-637427 · Space group: I4mm (#107)
Basic Information
Formula
PrIn2Pd
MP-ID
mp-637427
Elements
3
Sites
40
Density
8.0121
g/cm³
Volume
988.52
ų
Cell a
11.2342
Å
Cell b
11.2342
Å
Cell c
11.2342
Å
α Angle
100.45
°
β Angle
100.45
°
γ Angle
129.60
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 18.55 | 4.7835 | 2.0 | (1,1,-1) |
| 19.53 | 4.5459 | 1.7 | (2,-2,1) |
| 24.18 | 3.6802 | 1.4 | (3,-2,-1) |
| 27.06 | 3.2952 | 6.9 | (2,0,-3) |
| 27.22 | 3.2758 | 1.6 | (3,-2,-2) |
| 31.13 | 2.8733 | 64.5 | (3,-1,-3) |
| 31.74 | 2.8192 | 4.6 | (3,-3,2) |
| 32.38 | 2.7650 | 80.9 | (1,1,-4) |
| 32.52 | 2.7534 | 100.0 | (4,-3,-1) |
| 33.59 | 2.6680 | 30.3 | (4,-2,0) |
| 33.76 | 2.6548 | 39.0 | (3,0,-3) |
| 34.89 | 2.5712 | 2.5 | (4,-3,-2) |
| 35.32 | 2.5412 | 30.8 | (4,-4,0) |
| 36.07 | 2.4904 | 61.7 | (4,-1,-2) |
| 36.44 | 2.4654 | 1.1 | (4,-4,1) |
| 37.01 | 2.4288 | 4.5 | (4,-2,-3) |
| 37.54 | 2.3959 | 48.8 | (3,-3,3) |
| 37.61 | 2.3918 | 5.2 | (2,2,-2) |
| 38.25 | 2.3531 | 35.7 | (3,0,-4) |
| 38.67 | 2.3282 | 34.9 | (2,2,-3) |
| 39.27 | 2.2943 | 2.5 | (4,-3,-3) |
| 39.65 | 2.2729 | 2.9 | (4,-4,2) |
| 39.72 | 2.2694 | 2.2 | (3,1,-3) |
| 40.18 | 2.2442 | 18.2 | (1,1,-5) |
Energy Properties
Formation Energy/atom
-0.62792
eV/atom
Energy/atom
-4.50135
eV/atom
Energy above Hull
0.0055
eV/atom
Uncorrected Energy
-4.5014
eV/atom
Volume/atom
24.71
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
0.0007
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
In · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.3155
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.508%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3826
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.399
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.465
Family
In-rich Multi-Component
Matrix Element
In · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-637427
Reference Citation
The crystal structure and related material properties of PrIn2Pd were obtained from the Materials Project database (MP-ID: mp-637427, 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_PrIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23421084
_cell_length_b 11.23421084
_cell_length_c 11.23421084
_cell_angle_alpha 100.44588081
_cell_angle_beta 100.44588081
_cell_angle_gamma 129.59721930
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIn2Pd
_chemical_formula_sum 'Pr10 In20 Pd10'
_cell_volume 988.52093668
_cell_formula_units_Z 10
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 0.98725100 0.98725100 0.00000000 1.0
Pr Pr1 1 0.38226700 0.10168300 0.71941600 1.0
Pr Pr2 1 0.07272800 0.66592300 0.00000000 1.0
Pr Pr3 1 0.45780700 0.45780700 0.00000000 1.0
Pr Pr4 1 0.38226700 0.66285100 0.28058400 1.0
Pr Pr5 1 0.66592300 0.66592300 0.59319500 1.0
Pr Pr6 1 0.66285100 0.38226700 0.28058400 1.0
Pr Pr7 1 0.07272800 0.07272800 0.40680500 1.0
Pr Pr8 1 0.66592300 0.07272800 0.00000000 1.0
Pr Pr9 1 0.10168300 0.38226700 0.71941600 1.0
In In10 1 0.97932300 0.76637200 0.50599900 1.0
In In11 1 0.71355600 0.54607100 0.83251500 1.0
In In12 1 0.76637200 0.97932300 0.50599900 1.0
In In13 1 0.07985000 0.34677400 0.00000000 1.0
In In14 1 0.34677400 0.34677400 0.26692400 1.0
In In15 1 0.85976600 0.24303300 0.38326700 1.0
In In16 1 0.47650000 0.85976600 0.61673300 1.0
In In17 1 0.47332400 0.26037300 0.49400100 1.0
In In18 1 0.85976600 0.47650000 0.61673300 1.0
In In19 1 0.34677400 0.07985000 0.00000000 1.0
In In20 1 0.54607100 0.71355600 0.83251500 1.0
In In21 1 0.24303300 0.85976600 0.38326700 1.0
In In22 1 0.26037300 0.47332400 0.49400100 1.0
In In23 1 0.88104200 0.71355600 0.16748500 1.0
In In24 1 0.71355600 0.88104200 0.16748500 1.0
In In25 1 0.76637200 0.26037300 0.78704900 1.0
In In26 1 0.97932300 0.47332400 0.21295100 1.0
In In27 1 0.07985000 0.07985000 0.73307600 1.0
In In28 1 0.47332400 0.97932300 0.21295100 1.0
In In29 1 0.26037300 0.76637200 0.78704900 1.0
Pd Pd30 1 0.02350700 0.24158900 0.21808200 1.0
Pd Pd31 1 0.80542500 0.02350700 0.78191800 1.0
Pd Pd32 1 0.61236900 0.11236900 0.50000000 1.0
Pd Pd33 1 0.02350700 0.80542500 0.78191800 1.0
Pd Pd34 1 0.11236900 0.61236900 0.50000000 1.0
Pd Pd35 1 0.37100400 0.69115800 0.00000000 1.0
Pd Pd36 1 0.69115800 0.37100400 0.00000000 1.0
Pd Pd37 1 0.24158900 0.02350700 0.21808200 1.0
Pd Pd38 1 0.37100400 0.37100400 0.67984600 1.0
Pd Pd39 1 0.69115800 0.69115800 0.32015400 1.0
