PrRh3C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10708 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

PrRh3C

MP-ID

mp-10708

Elements

Sites

Density

10.1903

g/cm³

Volume

75.22

Å³

Cell a

4.2214

Cell b

4.2214

Cell c

4.2214

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
29.93	2.9850	2.9	(1,1,0)
36.88	2.4372	100.0	(1,1,1)
42.85	2.1107	53.5	(2,0,0)
53.15	1.7234	1.1	(2,1,1)
62.20	1.4925	34.6	(2,2,0)
74.56	1.2728	37.5	(3,1,1)
78.49	1.2186	11.6	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.35260

eV/atom

Energy/atom

-7.57647

eV/atom

Energy above Hull

0.0230

eV/atom

Uncorrected Energy

-22.7598

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

183.945

GPa

G_VRH

66.421

GPa

Young's Modulus E

177.856

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.769

Vickers Hardness Est.

4.071

GPa

Ductility

Brittle

Anisotropy

0.005

Lame λ

139.664

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.7420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4981

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.651

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

Interstitial Alloy

Matrix Element

Rh · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0050

Homogeneous Poisson ν

0.3390

Debye Temperature

390.2

Sound Velocity

2,866.1

m/s

Homogeneity

0.3390

Related Tasks

Related computation task IDs (5)

aaadmugh aaadswuk aaaehadh aaaeujsp aaafdelg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10708

Reference Citation

The crystal structure and related material properties of PrRh3C were obtained from the Materials Project database (MP-ID: mp-10708, 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_PrRh3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22136644
_cell_length_b   4.22136644
_cell_length_c   4.22136644
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrRh3C
_chemical_formula_sum   'Pr1 Rh3 C1'
_cell_volume   75.22447397
_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  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh3  1  0.50000000  0.00000000  0.50000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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