Ce(Pr2Rh)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296415 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ce(Pr2Rh)3

MP-ID

mp-3296415

Elements

Sites

Density

7.4759

g/cm³

Volume

574.97

Å³

Cell a

6.5210

Cell b

10.0814

Cell c

10.0814

α Angle

119.83

β Angle

90.00

γ Angle

90.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.11	8.7460	1.8	(0,1,-1,0)
16.96	5.2278	22.7	(1,1,-2,0)
16.98	5.2229	11.1	(1,1,-2,-1)
17.55	5.0539	2.1	(0,1,-1,1)
17.59	5.0407	4.1	(0,2,-2,-1)
24.51	3.6319	2.7	(1,2,-3,0)
24.55	3.6254	1.3	(1,2,-3,-2)
26.95	3.3082	7.6	(0,2,-2,1)
27.00	3.3020	7.5	(0,3,-3,-1)
27.03	3.2982	7.7	(0,3,-3,-2)
27.35	3.2605	4.7	(2,0,-2,0)
29.23	3.0551	70.8	(2,1,-3,0)
29.24	3.0541	36.0	(2,1,-3,-1)
30.30	2.9502	80.3	(1,2,-3,1)
30.34	2.9458	78.6	(1,3,-4,-1)
30.37	2.9432	79.3	(1,3,-4,-2)
30.67	2.9153	30.8	(0,3,-3,0)
30.75	2.9077	15.8	(0,3,-3,-3)
32.68	2.7398	6.7	(2,1,-3,1)
32.71	2.7377	12.9	(2,2,-4,-1)
33.68	2.6615	100.0	(1,3,-4,0)
33.75	2.6557	49.2	(1,3,-4,-3)
34.31	2.6139	83.6	(2,2,-4,0)
34.34	2.6115	41.6	(2,2,-4,-2)

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Energy Properties

Formation Energy/atom

-0.50207

eV/atom

Energy/atom

-28.46938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4694

eV/atom

Volume/atom

28.75

Å³

c/a Ratio

1.5460

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0502

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

2.5953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5277

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.600

Related Tasks

Related computation task IDs (1)

aaahfojf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296415

Reference Citation

The crystal structure and related material properties of Ce(Pr2Rh)3 were obtained from the Materials Project database (MP-ID: mp-3296415, 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_Ce(Pr2Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52098900
_cell_length_b   10.08137898
_cell_length_c   10.08137884
_cell_angle_alpha   119.82616900
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(Pr2Rh)3
_chemical_formula_sum   'Ce2 Pr12 Rh6'
_cell_volume   574.96583512
_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
  Ce  Ce0  1  0.48583552  0.33341046  0.66658954  1.0
  Ce  Ce1  1  0.98583552  0.66658954  0.33341046  1.0
  Pr  Pr2  1  0.25322638  0.12466190  0.87533810  1.0
  Pr  Pr3  1  0.25252861  0.75012576  0.87536925  1.0
  Pr  Pr4  1  0.25252861  0.12463075  0.24987424  1.0
  Pr  Pr5  1  0.75322638  0.87533810  0.12466190  1.0
  Pr  Pr6  1  0.75252861  0.24987424  0.12463075  1.0
  Pr  Pr7  1  0.75252861  0.87536925  0.75012576  1.0
  Pr  Pr8  1  0.43975648  0.53785072  0.46214928  1.0
  Pr  Pr9  1  0.44047010  0.92406618  0.46199066  1.0
  Pr  Pr10  1  0.44047010  0.53800934  0.07593382  1.0
  Pr  Pr11  1  0.93975648  0.46214928  0.53785072  1.0
  Pr  Pr12  1  0.94047010  0.07593382  0.53800934  1.0
  Pr  Pr13  1  0.94047010  0.46199066  0.92406618  1.0
  Rh  Rh14  1  0.17440661  0.80587570  0.19412430  1.0
  Rh  Rh15  1  0.17688980  0.38737587  0.19403919  1.0
  Rh  Rh16  1  0.17688980  0.80596081  0.61262413  1.0
  Rh  Rh17  1  0.67440661  0.19412430  0.80587570  1.0
  Rh  Rh18  1  0.67688980  0.61262413  0.80596081  1.0
  Rh  Rh19  1  0.67688980  0.19403919  0.38737587  1.0

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