PrDy(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3251637 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrDy(SiRh2)2

MP-ID

mp-3251637

Elements

Sites

Density

8.8841

g/cm³

Volume

144.15

Å³

Cell a

9.0368

Cell b

9.0368

Cell c

4.0613

α Angle

90.00

β Angle

90.00

γ Angle

154.24

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
10.04	8.8094	1.4	(1,-1,0)
24.13	3.6883	4.4	(1,-1,1)
26.83	3.3223	6.2	(2,-1,0)
30.44	2.9365	17.3	(3,-3,0)
31.69	2.8233	1.7	(1,0,1)
33.79	2.6524	17.7	(3,-2,0)
34.89	2.5715	100.0	(2,-1,1)
37.81	2.3796	14.5	(3,-3,1)
44.62	2.0307	18.0	(0,0,2)
45.00	2.0145	17.6	(1,1,0)
46.93	1.9360	11.5	(4,-4,1)
48.16	1.8896	2.9	(4,-3,1)
51.70	1.7680	1.2	(2,0,1)
51.93	1.7608	3.8	(5,-4,0)
51.93	1.7608	3.8	(4,-5,0)
52.84	1.7326	1.9	(2,-1,2)
54.98	1.6702	6.5	(3,-3,2)
55.30	1.6612	3.2	(4,-2,0)
55.30	1.6612	3.2	(2,-4,0)
57.01	1.6155	3.3	(5,-4,1)
57.01	1.6155	3.3	(4,-5,1)
57.13	1.6124	7.8	(3,-2,2)
60.19	1.5375	3.7	(4,-2,1)
60.19	1.5375	3.7	(2,-4,1)

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Energy Properties

Formation Energy/atom

-1.07376

eV/atom

Energy/atom

-23.00854

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0085

eV/atom

Volume/atom

18.02

Å³

c/a Ratio

0.4494

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

4.9133

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.678%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4517

smaller = more stable mixing

VEC

7.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.902

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdacz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251637

Reference Citation

The crystal structure and related material properties of PrDy(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3251637, 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_PrDy(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03680818
_cell_length_b   9.03680771
_cell_length_c   4.06132746
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.23902797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrDy(SiRh2)2
_chemical_formula_sum   'Pr1 Dy1 Si2 Rh4'
_cell_volume   144.14698184
_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  0.90325759  0.09674241  0.25000000  1.0
  Dy  Dy1  1  0.09891230  0.90108770  0.75000000  1.0
  Si  Si2  1  0.32060079  0.67939921  0.75000000  1.0
  Si  Si3  1  0.67754166  0.32245834  0.25000000  1.0
  Rh  Rh4  1  0.54753544  0.45246456  0.25000000  1.0
  Rh  Rh5  1  0.45539750  0.54460250  0.75000000  1.0
  Rh  Rh6  1  0.24819989  0.75180011  0.25000000  1.0
  Rh  Rh7  1  0.74855782  0.25144218  0.75000000  1.0

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