PrTh(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3252230 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrTh(Si2Rh3)2

MP-ID

mp-3252230

Elements

Sites

Density

9.3811

g/cm³

Volume

195.19

Å³

Cell a

6.6597

Cell b

6.6597

Cell c

6.6597

α Angle

130.17

β Angle

115.17

γ Angle

85.97

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
15.39	5.7591	8.1	(0,1,-1)
18.21	4.8720	2.2	(1,1,-1)
18.24	4.8628	5.4	(0,1,0)
20.13	4.4119	6.7	(1,-1,0)
20.13	4.4119	6.7	(0,0,1)
24.94	3.5698	2.3	(1,-1,1)
27.27	3.2703	1.9	(2,0,-1)
30.23	2.9565	1.7	(1,2,-2)
31.06	2.8796	43.5	(0,2,-2)
31.08	2.8777	50.7	(1,-2,1)
31.08	2.8777	50.7	(1,0,1)
31.83	2.8111	11.3	(1,2,-1)
31.90	2.8057	4.1	(1,-1,-1)
35.59	2.5223	6.3	(1,-2,0)
35.59	2.5223	6.3	(0,1,1)
36.90	2.4360	55.6	(2,2,-2)
36.97	2.4314	100.0	(0,2,0)
40.86	2.2085	41.4	(0,3,-2)
40.86	2.2085	41.4	(2,1,0)
40.91	2.2059	15.7	(2,-2,0)
40.91	2.2059	15.7	(0,0,2)
41.20	2.1910	2.5	(2,-2,1)
41.20	2.1910	2.5	(1,-1,2)
42.39	2.1325	3.3	(3,1,-2)

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Energy Properties

Formation Energy/atom

-1.09571

eV/atom

Energy/atom

-24.66168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6617

eV/atom

Volume/atom

16.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0138

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

3.5252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.120%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3819

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.203

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdazu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252230

Reference Citation

The crystal structure and related material properties of PrTh(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3252230, 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_PrTh(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65974274
_cell_length_b   6.65974309
_cell_length_c   6.65974195
_cell_angle_alpha   130.16681217
_cell_angle_beta   115.17249986
_cell_angle_gamma   85.96533497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTh(Si2Rh3)2
_chemical_formula_sum   'Pr1 Th1 Si4 Rh6'
_cell_volume   195.19144572
_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  0.25000000  0.96565798  0.71565798  1.0
  Th  Th1  1  0.75000000  0.04101668  0.29101668  1.0
  Si  Si2  1  0.57305771  0.37857044  0.80551173  1.0
  Si  Si3  1  0.41592850  0.61536494  0.19943644  1.0
  Si  Si4  1  0.08407150  0.28350794  0.19943644  1.0
  Si  Si5  1  0.92694229  0.73245502  0.80551173  1.0
  Rh  Rh6  1  0.21303629  0.49453981  0.71160513  1.0
  Rh  Rh7  1  0.71706531  0.99856984  0.71160513  1.0
  Rh  Rh8  1  0.78293469  0.49453981  0.28150352  1.0
  Rh  Rh9  1  0.28696371  0.99856984  0.28150352  1.0
  Rh  Rh10  1  0.51023374  0.49860435  0.50883909  1.0
  Rh  Rh11  1  0.98976626  0.49860435  0.98837061  1.0

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