SmSiPtRh

High-Entropy Materials HEA

MP-ID: mp-3252501 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmSiPtRh

MP-ID

mp-3252501

Elements

Sites

Density

10.7076

g/cm³

Volume

147.77

Å³

Cell a

9.1858

Cell b

9.1858

Cell c

4.0993

α Angle

90.00

β Angle

90.00

γ Angle

154.71

Space Group

Cmcm

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
9.87	8.9629	28.0	(1,-1,0)
19.81	4.4815	2.3	(2,-2,0)
22.66	3.9243	10.9	(1,0,0)
26.72	3.3365	25.8	(2,-1,0)
29.53	3.0248	5.2	(2,-2,1)
29.91	2.9876	27.9	(3,-3,0)
31.56	2.8348	7.6	(1,0,1)
33.48	2.6762	24.5	(3,-2,0)
34.67	2.5877	100.0	(2,-1,1)
34.67	2.5877	100.0	(1,-2,1)
37.24	2.4144	48.3	(3,-3,1)
40.24	2.2409	1.4	(3,-2,1)
40.24	2.2409	1.4	(2,-3,1)
41.82	2.1601	2.3	(4,-3,0)
44.19	2.0497	37.9	(0,0,2)
45.08	2.0109	35.8	(1,1,0)
45.39	1.9981	1.8	(1,-1,2)
46.17	1.9662	21.9	(4,-4,1)
46.27	1.9622	1.7	(2,0,0)
47.58	1.9110	12.1	(4,-3,1)
50.22	1.8168	1.4	(1,0,2)
50.22	1.8168	1.4	(0,1,2)
50.94	1.7926	2.2	(5,-5,0)
51.18	1.7849	23.5	(5,-4,0)

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Energy Properties

Formation Energy/atom

-1.29542

eV/atom

Energy/atom

-29.82808

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8281

eV/atom

Volume/atom

18.47

Å³

c/a Ratio

0.4463

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

Sm · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.7034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4532

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.366

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252501

Reference Citation

The crystal structure and related material properties of SmSiPtRh were obtained from the Materials Project database (MP-ID: mp-3252501, 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_SmSiPtRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18574599
_cell_length_b   9.18574570
_cell_length_c   4.09932763
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.70898155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSiPtRh
_chemical_formula_sum   'Sm2 Si2 Pt2 Rh2'
_cell_volume   147.77097128
_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  0.10275960  0.89724040  0.75000000  1.0
  Sm  Sm1  1  0.89724040  0.10275960  0.25000000  1.0
  Si  Si2  1  0.31969757  0.68030243  0.75000000  1.0
  Si  Si3  1  0.68030243  0.31969757  0.25000000  1.0
  Pt  Pt4  1  0.54829758  0.45170242  0.25000000  1.0
  Pt  Pt5  1  0.45170242  0.54829758  0.75000000  1.0
  Rh  Rh6  1  0.25035035  0.74964965  0.25000000  1.0
  Rh  Rh7  1  0.74964965  0.25035035  0.75000000  1.0

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