Sm3P6Ru2Rh7

High-Entropy Materials HEA

MP-ID: mp-3294433 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Sm3P6Ru2Rh7

MP-ID

mp-3294433

Elements

Sites

Density

9.2611

g/cm³

Volume

559.21

Å³

Cell a

3.9379

Cell b

11.2063

Cell c

12.6720

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

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
6.98	12.6720	1.8	(0,0,1)
23.66	3.7605	1.1	(1,0,1)
23.95	3.7152	1.3	(1,1,0)
24.98	3.5651	1.4	(1,1,1)
26.65	3.3446	1.8	(1,0,2)
27.72	3.2178	12.3	(0,3,2)
28.17	3.1680	8.4	(0,0,4)
28.59	3.1225	6.4	(1,2,1)
31.05	2.8804	1.6	(1,0,3)
31.14	2.8719	1.1	(1,2,2)
31.94	2.8016	1.4	(0,4,0)
31.98	2.7982	2.9	(0,3,3)
32.08	2.7897	2.5	(1,1,3)
32.74	2.7355	2.3	(0,4,1)
33.82	2.6502	2.0	(1,3,1)
35.02	2.5623	3.9	(0,4,2)
35.03	2.5617	2.4	(1,2,3)
35.42	2.5344	2.1	(0,0,5)
36.05	2.4917	100.0	(1,3,2)
36.34	2.4720	1.3	(0,1,5)
36.40	2.4684	38.0	(1,0,4)
37.21	2.4161	4.4	(0,3,4)
37.30	2.4106	9.8	(1,1,4)
38.56	2.3347	2.2	(0,4,3)

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Energy Properties

Formation Energy/atom

-1.14934

eV/atom

Energy/atom

-21.31677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3168

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

3.2180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3633

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.389

Element Family

4d-TM

Solute Fraction

0.611

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

1.3566

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3983

smaller = more stable mixing

VEC

7.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

11.651

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294433

Reference Citation

The crystal structure and related material properties of Sm3P6Ru2Rh7 were obtained from the Materials Project database (MP-ID: mp-3294433, 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_Sm3P6Ru2Rh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93791351
_cell_length_b   11.20628556
_cell_length_c   12.67198438
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3P6Ru2Rh7
_chemical_formula_sum   'Sm6 P12 Ru4 Rh14'
_cell_volume   559.20685645
_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
  Sm  Sm0  1  0.00000000  0.50000000  0.52075657  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.47924343  1.0
  Sm  Sm2  1  0.50000000  0.81862787  0.20454639  1.0
  Sm  Sm3  1  0.50000000  0.18137213  0.20454639  1.0
  Sm  Sm4  1  0.00000000  0.68137213  0.79545361  1.0
  Sm  Sm5  1  0.00000000  0.31862787  0.79545361  1.0
  P  P6  1  0.50000000  0.50000000  0.88329618  1.0
  P  P7  1  0.00000000  0.00000000  0.11670382  1.0
  P  P8  1  0.50000000  0.50000000  0.34497225  1.0
  P  P9  1  0.00000000  0.00000000  0.65502775  1.0
  P  P10  1  0.50000000  0.31277136  0.61800058  1.0
  P  P11  1  0.50000000  0.68722864  0.61800058  1.0
  P  P12  1  0.00000000  0.18722864  0.38199942  1.0
  P  P13  1  0.00000000  0.81277136  0.38199942  1.0
  P  P14  1  0.50000000  0.84741983  0.89298727  1.0
  P  P15  1  0.50000000  0.15258017  0.89298727  1.0
  P  P16  1  0.00000000  0.65258017  0.10701273  1.0
  P  P17  1  0.00000000  0.34741983  0.10701273  1.0
  Ru  Ru18  1  0.50000000  0.50000000  0.16190526  1.0
  Ru  Ru19  1  0.00000000  0.00000000  0.83809474  1.0
  Ru  Ru20  1  0.00000000  0.50000000  0.99107349  1.0
  Ru  Ru21  1  0.50000000  0.00000000  0.00892651  1.0
  Rh  Rh22  1  0.50000000  0.50000000  0.70107838  1.0
  Rh  Rh23  1  0.00000000  0.00000000  0.29892162  1.0
  Rh  Rh24  1  0.50000000  0.33158363  0.99020823  1.0
  Rh  Rh25  1  0.50000000  0.66841637  0.99020823  1.0
  Rh  Rh26  1  0.00000000  0.16841637  0.00979177  1.0
  Rh  Rh27  1  0.00000000  0.83158363  0.00979177  1.0
  Rh  Rh28  1  0.50000000  0.29446055  0.42996722  1.0
  Rh  Rh29  1  0.50000000  0.70553945  0.42996722  1.0
  Rh  Rh30  1  0.00000000  0.20553945  0.57003278  1.0
  Rh  Rh31  1  0.00000000  0.79446055  0.57003278  1.0
  Rh  Rh32  1  0.50000000  0.87558673  0.71214808  1.0
  Rh  Rh33  1  0.50000000  0.12441327  0.71214808  1.0
  Rh  Rh34  1  0.00000000  0.62441327  0.28785192  1.0
  Rh  Rh35  1  0.00000000  0.37558673  0.28785192  1.0

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