PrAg3Pd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248727 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrAg3Pd2

MP-ID

mp-3248727

Elements

Sites

Density

9.7930

g/cm³

Volume

114.85

Å³

Cell a

5.4503

Cell b

5.4503

Cell c

5.4503

α Angle

120.70

β Angle

118.82

γ Angle

90.42

Space Group

Imm2

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
19.74	4.4968	3.4	(0,1,-1)
20.12	4.4130	4.1	(1,0,-1)
23.00	3.8666	1.2	(0,0,1)
32.27	2.7737	17.5	(1,-1,1)
32.87	2.7245	15.6	(1,1,-2)
32.87	2.7245	46.7	(2,0,-1)
33.23	2.6961	14.1	(1,-1,-1)
38.33	2.3484	97.8	(2,-1,0)
38.74	2.3243	47.8	(1,2,-2)
38.95	2.3125	49.0	(2,1,-2)
38.95	2.3123	100.0	(1,0,-2)
40.10	2.2484	28.1	(0,2,-2)
40.10	2.2484	28.1	(2,0,0)
40.90	2.2065	49.1	(2,0,-2)
47.00	1.9333	3.0	(0,0,2)
47.00	1.9333	3.0	(2,-2,0)
47.35	1.9198	3.3	(2,2,-2)
51.94	1.7604	1.1	(3,0,-2)
57.94	1.5918	11.9	(0,2,-3)
58.47	1.5786	5.7	(1,3,-3)
59.07	1.5639	2.8	(3,1,-3)
59.07	1.5639	2.8	(1,3,-1)
59.15	1.5620	2.8	(2,0,-3)
59.15	1.5620	8.3	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.42401

eV/atom

Energy/atom

-23.65609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6561

eV/atom

Volume/atom

19.14

Å³

c/a Ratio

1.0000

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

Ag · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.9007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3593

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.500

Related Tasks

Related computation task IDs (1)

aaahcvvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248727

Reference Citation

The crystal structure and related material properties of PrAg3Pd2 were obtained from the Materials Project database (MP-ID: mp-3248727, 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_PrAg3Pd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45026282
_cell_length_b   5.45026263
_cell_length_c   5.45026317
_cell_angle_alpha   120.70389995
_cell_angle_beta   118.81757114
_cell_angle_gamma   90.42262692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAg3Pd2
_chemical_formula_sum   'Pr1 Ag3 Pd2'
_cell_volume   114.85410733
_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  0.00709481  0.00709481  0.00000000  1.0
  Ag  Ag1  1  0.62177266  0.37329206  0.75151941  1.0
  Ag  Ag2  1  0.62177266  0.87025325  0.24848059  1.0
  Ag  Ag3  1  0.25338543  0.75338543  0.50000000  1.0
  Pd  Pd4  1  0.62241898  0.37298722  0.24943176  1.0
  Pd  Pd5  1  0.12355546  0.37298722  0.75056824  1.0

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