PrGePdRh

High-Entropy Materials HEA

MP-ID: mp-3252833 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrGePdRh

MP-ID

mp-3252833

Elements

Sites

Density

8.8927

g/cm³

Volume

157.93

Å³

Cell a

9.5099

Cell b

9.5099

Cell c

4.1741

α Angle

90.00

β Angle

90.00

γ Angle

155.27

Space Group

Cmcm

Point Group

mmm

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
9.52	9.2893	3.4	(1,-1,0)
22.35	3.9785	1.1	(1,0,0)
26.19	3.4030	2.9	(2,-1,0)
28.76	3.1046	1.7	(2,-2,1)
28.83	3.0964	9.4	(3,-3,0)
31.05	2.8799	8.6	(1,0,1)
32.62	2.7450	30.4	(3,-2,0)
33.99	2.6375	100.0	(2,-1,1)
36.12	2.4869	26.3	(3,-3,1)
39.28	2.2935	3.2	(3,-2,1)
43.35	2.0871	26.0	(0,0,2)
44.49	2.0365	24.1	(1,1,0)
44.65	2.0294	15.7	(4,-4,1)
46.26	1.9625	9.1	(4,-3,1)
49.50	1.8413	14.1	(5,-4,0)
52.90	1.7306	3.4	(3,-3,2)
53.88	1.7015	1.6	(2,-4,0)
53.88	1.7015	1.6	(4,-2,0)
54.47	1.6847	2.8	(4,-5,1)
54.47	1.6847	2.8	(5,-4,1)
55.29	1.6614	13.4	(3,-2,2)
58.59	1.5756	6.4	(2,-4,1)
58.59	1.5756	6.4	(4,-2,1)
59.23	1.5601	1.8	(6,-5,0)

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Energy Properties

Formation Energy/atom

-0.95563

eV/atom

Energy/atom

-23.54879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5488

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

0.4389

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 · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

2.0648

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4581

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.049

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252833

Reference Citation

The crystal structure and related material properties of PrGePdRh were obtained from the Materials Project database (MP-ID: mp-3252833, 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_PrGePdRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.50987748
_cell_length_b   9.50987778
_cell_length_c   4.17411363
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.26930998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrGePdRh
_chemical_formula_sum   'Pr2 Ge2 Pd2 Rh2'
_cell_volume   157.92747285
_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  0.10421686  0.89578314  0.75000000  1.0
  Pr  Pr1  1  0.89578314  0.10421686  0.25000000  1.0
  Ge  Ge2  1  0.32163604  0.67836396  0.75000000  1.0
  Ge  Ge3  1  0.67836396  0.32163604  0.25000000  1.0
  Pd  Pd4  1  0.54426934  0.45573066  0.25000000  1.0
  Pd  Pd5  1  0.45573066  0.54426934  0.75000000  1.0
  Rh  Rh6  1  0.25089588  0.74910412  0.25000000  1.0
  Rh  Rh7  1  0.74910412  0.25089588  0.75000000  1.0

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