Pr3Th(InPd2)2

High-Entropy Materials HEA

MP-ID: mp-3246535 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr3Th(InPd2)2

MP-ID

mp-3246535

Elements

Sites

Density

8.9862

g/cm³

Volume

242.09

Å³

Cell a

7.8941

Cell b

7.8941

Cell c

3.8858

α Angle

90.00

β Angle

90.00

γ Angle

91.31

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.21	7.8920	8.6	(1,0,0)
15.70	5.6455	8.5	(1,-1,0)
16.06	5.5177	2.5	(1,1,0)
22.53	3.9460	3.4	(2,0,0)
22.53	3.9460	3.4	(0,2,0)
25.00	3.5622	4.5	(2,-1,0)
25.47	3.4975	4.8	(2,1,0)
25.55	3.4862	1.3	(1,0,1)
27.87	3.2009	5.9	(1,-1,1)
28.09	3.1770	1.8	(1,1,1)
31.70	2.8227	12.9	(2,-2,0)
32.33	2.7687	68.3	(2,0,1)
32.45	2.7588	7.5	(2,2,0)
34.15	2.6258	89.4	(2,-1,1)
34.50	2.5996	100.0	(2,1,1)
35.73	2.5130	40.6	(3,-1,0)
36.24	2.4787	36.0	(3,1,0)
40.08	2.2495	1.4	(2,2,1)
40.79	2.2123	5.9	(3,-2,0)
41.45	2.1784	1.1	(3,0,1)
41.70	2.1661	7.8	(3,2,0)
42.86	2.1102	3.0	(3,-1,1)
43.30	2.0898	3.0	(3,1,1)
46.00	1.9730	5.4	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.86019

eV/atom

Energy/atom

-30.72880

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7288

eV/atom

Volume/atom

24.21

Å³

c/a Ratio

0.4923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

3.6141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4634

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.096

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246535

Reference Citation

The crystal structure and related material properties of Pr3Th(InPd2)2 were obtained from the Materials Project database (MP-ID: mp-3246535, 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…

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Raw CIF Data

# generated using pymatgen
data_Pr3Th(InPd2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89405401
_cell_length_b   7.89405378
_cell_length_c   3.88584100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.31186576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Th(InPd2)2
_chemical_formula_sum   'Pr3 Th1 In2 Pd4'
_cell_volume   242.08693544
_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  0.82309372  0.67442284  0.50000000  1.0
  Pr  Pr1  1  0.17442284  0.32309372  0.50000000  1.0
  Pr  Pr2  1  0.67736704  0.17736704  0.50000000  1.0
  Th  Th3  1  0.32700861  0.82700861  0.50000000  1.0
  In  In4  1  0.99805456  0.99872933  0.00000000  1.0
  In  In5  1  0.49872933  0.49805456  0.00000000  1.0
  Pd  Pd6  1  0.36863623  0.11743803  0.00000000  1.0
  Pd  Pd7  1  0.87836563  0.37836563  0.00000000  1.0
  Pd  Pd8  1  0.13688301  0.63688301  0.00000000  1.0
  Pd  Pd9  1  0.61743803  0.86863623  0.00000000  1.0

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