PrNd(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3249853 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrNd(SiRh2)2

MP-ID

mp-3249853

Elements

Sites

Density

8.4757

g/cm³

Volume

147.51

Å³

Cell a

9.0860

Cell b

9.0860

Cell c

4.0890

α Angle

90.00

β Angle

90.00

γ Angle

154.09

Space Group

Amm2

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
23.97	3.7123	3.5	(1,-1,1)
26.58	3.3531	6.3	(2,-1,0)
30.28	2.9516	17.1	(3,-3,0)
31.40	2.8485	1.4	(1,0,1)
33.53	2.6730	16.7	(3,-2,0)
34.59	2.5928	100.0	(2,-1,1)
37.58	2.3932	15.1	(3,-3,1)
44.30	2.0445	18.1	(0,0,2)
44.47	2.0371	17.9	(1,1,0)
46.66	1.9467	10.7	(4,-4,1)
47.81	1.9025	3.5	(4,-3,1)
51.58	1.7719	7.8	(5,-4,0)
54.61	1.6807	6.5	(3,-3,2)
54.75	1.6766	3.2	(4,-2,0)
54.75	1.6766	3.2	(2,-4,0)
56.61	1.6258	6.6	(5,-4,1)
56.68	1.6239	7.3	(3,-2,2)
59.60	1.5512	7.7	(4,-2,1)
61.98	1.4973	3.6	(6,-5,0)
64.58	1.4431	11.6	(1,1,2)
66.43	1.4074	3.7	(5,-3,1)
66.43	1.4074	3.7	(3,-5,1)
66.50	1.4060	1.9	(6,-5,1)
66.50	1.4060	1.9	(5,-6,1)

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Energy Properties

Formation Energy/atom

-1.05432

eV/atom

Energy/atom

-22.66862

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6686

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

0.4500

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.0759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4675

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.373

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249853

Reference Citation

The crystal structure and related material properties of PrNd(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3249853, 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_PrNd(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08601253
_cell_length_b   9.08601226
_cell_length_c   4.08901617
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.08808332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNd(SiRh2)2
_chemical_formula_sum   'Pr1 Nd1 Si2 Rh4'
_cell_volume   147.51488896
_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  0.09810784  0.90189216  0.75000000  1.0
  Nd  Nd1  1  0.90152486  0.09847514  0.25000000  1.0
  Si  Si2  1  0.32080017  0.67919983  0.75000000  1.0
  Si  Si3  1  0.67957781  0.32042219  0.25000000  1.0
  Rh  Rh4  1  0.54619603  0.45380397  0.25000000  1.0
  Rh  Rh5  1  0.45321427  0.54678573  0.75000000  1.0
  Rh  Rh6  1  0.24984083  0.75015917  0.25000000  1.0
  Rh  Rh7  1  0.75073918  0.24926082  0.75000000  1.0

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