SmInPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646733 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmInPt

MP-ID

mp-646733

Elements

Sites

Density

9.2997

g/cm³

Volume

246.55

Å³

Cell a

8.6270

Cell b

8.6270

Cell c

3.8253

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
11.85	7.4712	2.5	(1,0,-1,0)
20.59	4.3135	17.5	(2,-1,-1,0)
23.25	3.8253	26.6	(0,0,0,1)
26.17	3.4049	8.4	(1,0,-1,1)
31.25	2.8620	100.0	(2,-1,-1,1)
31.69	2.8238	26.1	(3,-1,-2,0)
33.53	2.6726	9.9	(2,0,-2,1)
36.07	2.4904	65.0	(3,0,-3,0)
39.67	2.2719	3.7	(3,-1,-2,1)
41.89	2.1567	7.0	(4,-2,-2,0)
43.35	2.0871	31.1	(3,0,-3,1)
43.35	2.0871	15.6	(3,-3,0,1)
43.68	2.0721	3.1	(4,-1,-3,0)
47.54	1.9126	16.7	(0,0,0,2)
48.45	1.8787	19.5	(4,-2,-2,1)
50.06	1.8220	10.3	(4,-1,-3,1)
52.32	1.7485	3.2	(2,-1,-1,2)
53.46	1.7140	3.6	(5,-2,-3,0)
54.69	1.6784	8.6	(4,0,-4,1)
56.44	1.6303	10.8	(5,-1,-4,0)
58.26	1.5836	8.9	(3,-1,-2,2)
59.06	1.5642	7.5	(5,-2,-3,1)
61.09	1.5169	28.4	(3,0,-3,2)
61.86	1.4998	7.3	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.31191

eV/atom

Energy/atom

-4.82820

eV/atom

Energy above Hull

0.5353

eV/atom

Uncorrected Energy

-4.8282

eV/atom

Volume/atom

27.39

Å³

c/a Ratio

0.4434

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0910

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

4.9636

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4539

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.340

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadcpig aaadnake aaadstxd aaaetxqf aaafindd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646733

Reference Citation

The crystal structure and related material properties of SmInPt were obtained from the Materials Project database (MP-ID: mp-646733, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_SmInPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62696178
_cell_length_b   8.62696178
_cell_length_c   3.82525900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmInPt
_chemical_formula_sum   'Sm3 In3 Pt3'
_cell_volume   246.55126375
_cell_formula_units_Z   3
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  0.62552200  0.50000000  1.0
  Sm  Sm1  1  0.62552200  0.00000000  0.50000000  1.0
  Sm  Sm2  1  0.37447800  0.37447800  0.50000000  1.0
  In  In3  1  0.00000000  0.25089300  0.00000000  1.0
  In  In4  1  0.74910700  0.74910700  0.00000000  1.0
  In  In5  1  0.25089300  0.00000000  0.00000000  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt7  1  0.66666700  0.33333300  0.50000000  1.0
  Pt  Pt8  1  0.33333300  0.66666700  0.50000000  1.0

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