SmCuSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077108 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmCuSn

MP-ID

mp-1077108

Elements

Sites

Density

8.0439

g/cm³

Volume

137.33

Å³

Cell a

4.5531

Cell b

4.5531

Cell c

7.6491

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 20)

2θ	d (Å)	I	hkl
22.55	3.9431	6.3	(1,0,-1,0)
23.26	3.8245	1.1	(0,0,0,2)
25.41	3.5048	6.1	(1,0,-1,1)
32.62	2.7453	100.0	(1,0,-1,2)
39.59	2.2766	19.0	(1,1,-2,0)
39.59	2.2766	38.1	(2,-1,-1,0)
42.21	2.1411	1.8	(1,0,-1,3)
47.55	1.9123	11.2	(0,0,0,4)
47.63	1.9092	1.3	(2,0,-2,1)
52.20	1.7524	17.7	(2,0,-2,2)
52.20	1.7524	8.8	(2,-2,0,2)
53.24	1.7206	1.2	(1,0,-1,4)
63.54	1.4643	28.2	(2,-1,-1,4)
63.61	1.4629	1.3	(3,-1,-2,1)
67.44	1.3887	24.5	(3,-1,-2,2)
71.82	1.3144	6.6	(3,0,-3,0)
71.82	1.3144	3.3	(3,-3,0,0)
78.92	1.2130	7.9	(1,0,-1,6)
85.26	1.1383	2.1	(2,2,-4,0)
85.26	1.1383	4.3	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.57446

eV/atom

Energy/atom

-4.85024

eV/atom

Energy above Hull

0.0246

eV/atom

Uncorrected Energy

-4.8502

eV/atom

Volume/atom

22.89

Å³

c/a Ratio

1.6800

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 · 0.333

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

2.7471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3591

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.413

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmhyl aaadsllq aaaeumeh aaafakbg aaafdekg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077108

Reference Citation

The crystal structure and related material properties of SmCuSn were obtained from the Materials Project database (MP-ID: mp-1077108, 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_SmCuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55311366
_cell_length_b   4.55311366
_cell_length_c   7.64907000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCuSn
_chemical_formula_sum   'Sm2 Cu2 Sn2'
_cell_volume   137.32710745
_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  0.00000000  0.50000000  1.0
  Sm  Sm1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn4  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn5  1  0.66666700  0.33333300  0.75000000  1.0

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