Pr2CdPdAu

High-Entropy Materials HEA

MP-ID: mp-3250429 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Pr2CdPdAu

MP-ID

mp-3250429

Elements

Sites

Density

9.2662

g/cm³

Volume

250.03

Å³

Cell a

8.0220

Cell b

8.0500

Cell c

3.8718

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
10.99	8.0500	3.6	(0,1,0)
15.59	5.6823	18.6	(1,1,0)
22.16	4.0110	4.4	(2,0,0)
22.97	3.8718	6.9	(0,0,1)
24.75	3.5976	3.3	(1,2,0)
25.53	3.4892	2.1	(0,1,1)
27.88	3.1996	3.8	(1,1,1)
31.49	2.8412	14.9	(2,2,0)
32.08	2.7904	25.5	(0,2,1)
32.13	2.7857	26.9	(2,0,1)
33.39	2.6833	1.8	(0,3,0)
34.02	2.6355	100.0	(1,2,1)
34.06	2.6325	94.9	(2,1,1)
35.27	2.5448	37.4	(1,3,0)
35.37	2.5377	40.2	(3,1,0)
40.44	2.2303	11.2	(2,3,0)
40.50	2.2273	11.6	(3,2,0)
42.51	2.1266	6.1	(1,3,1)
42.60	2.1224	6.6	(3,1,1)
45.05	2.0125	5.1	(0,4,0)
45.21	2.0055	4.8	(4,0,0)
46.52	1.9520	6.7	(1,4,0)
46.68	1.9460	6.4	(4,1,0)
46.93	1.9359	27.4	(0,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.77034

eV/atom

Energy/atom

-31.26200

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2620

eV/atom

Volume/atom

25.00

Å³

c/a Ratio

0.4827

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

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

1.3841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.823%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5654

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.883

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250429

Reference Citation

The crystal structure and related material properties of Pr2CdPdAu were obtained from the Materials Project database (MP-ID: mp-3250429, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pr2CdPdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02203212
_cell_length_b   8.05000590
_cell_length_c   3.87179654
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2CdPdAu
_chemical_formula_sum   'Pr4 Cd2 Pd2 Au2'
_cell_volume   250.03057641
_cell_formula_units_Z   2
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  0.32573066  0.81739383  0.50000000  1.0
  Pr  Pr1  1  0.82573066  0.68260617  0.50000000  1.0
  Pr  Pr2  1  0.17633108  0.33476977  0.50000000  1.0
  Pr  Pr3  1  0.67633108  0.16523023  0.50000000  1.0
  Cd  Cd4  1  0.99999341  0.99571001  0.00000000  1.0
  Cd  Cd5  1  0.49999341  0.50428999  0.00000000  1.0
  Pd  Pd6  1  0.12493294  0.62743932  0.00000000  1.0
  Pd  Pd7  1  0.62493294  0.87256068  0.00000000  1.0
  Au  Au8  1  0.37301291  0.12150349  0.00000000  1.0
  Au  Au9  1  0.87301291  0.37849651  0.00000000  1.0

Get direct link