PrSn6(RuRh)2

High-Entropy Materials HEA

MP-ID: mp-3250104 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

PrSn6(RuRh)2

MP-ID

mp-3250104

Elements

Sites

Density

8.9017

g/cm³

Volume

235.25

Å³

Cell a

6.8733

Cell b

6.8733

Cell c

6.9598

α Angle

119.62

β Angle

119.62

γ Angle

89.95

Space Group

Fmm2

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
15.67	5.6569	27.3	(1,0,0)
17.81	4.9797	3.6	(0,0,1)
18.25	4.8622	28.0	(1,1,-1)
18.26	4.8581	6.5	(1,-1,0)
25.61	3.4789	12.4	(1,1,0)
25.62	3.4774	10.5	(1,-1,1)
25.93	3.4366	13.3	(2,0,-1)
29.89	2.9894	38.9	(1,0,1)
29.89	2.9894	38.9	(1,0,-2)
30.42	2.9380	30.8	(2,1,-1)
30.42	2.9380	30.8	(2,1,-2)
30.44	2.9362	81.7	(2,-1,0)
31.63	2.8285	33.3	(0,2,0)
31.63	2.8285	100.0	(2,0,0)
36.07	2.4899	54.2	(0,0,2)
36.98	2.4311	15.7	(2,2,-2)
37.01	2.4291	44.6	(2,-2,0)
39.97	2.2559	44.6	(2,1,0)
39.97	2.2559	44.6	(2,1,-3)
39.98	2.2551	99.2	(2,-1,1)
39.98	2.2551	33.1	(1,-2,2)
40.40	2.2328	81.3	(3,0,-1)
40.71	2.2162	9.9	(1,1,1)
40.71	2.2162	9.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.51215

eV/atom

Energy/atom

-25.69420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6942

eV/atom

Volume/atom

21.39

Å³

c/a Ratio

1.0126

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

Sn · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

1.7022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.576%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3017

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.226

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250104

Reference Citation

The crystal structure and related material properties of PrSn6(RuRh)2 were obtained from the Materials Project database (MP-ID: mp-3250104, 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_PrSn6(RuRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87328313
_cell_length_b   6.87328330
_cell_length_c   6.95978909
_cell_angle_alpha   119.61715479
_cell_angle_beta   119.61715655
_cell_angle_gamma   89.95161107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSn6(RuRh)2
_chemical_formula_sum   'Pr1 Sn6 Ru2 Rh2'
_cell_volume   235.25246338
_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  0.00233639  0.00233639  1.00000000  1.0
  Sn  Sn1  1  0.99421472  0.49421472  0.50000000  1.0
  Sn  Sn2  1  0.47011636  0.47011636  0.34413644  1.0
  Sn  Sn3  1  0.53035177  0.87501185  0.00000000  1.0
  Sn  Sn4  1  0.87501185  0.53035177  0.00000000  1.0
  Sn  Sn5  1  0.12597992  0.12597992  0.65586356  1.0
  Sn  Sn6  1  0.49421472  0.99421472  0.50000000  1.0
  Ru  Ru7  1  0.25159387  0.59517549  0.00000000  1.0
  Ru  Ru8  1  0.59517549  0.25159387  0.00000000  1.0
  Rh  Rh9  1  0.39842371  0.39842371  0.63584451  1.0
  Rh  Rh10  1  0.76258020  0.76258020  0.36415549  1.0

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