SmZnIn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981699 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmZnIn

MP-ID

mp-981699

Elements

Sites

Density

7.7296

g/cm³

Volume

142.04

Å³

Cell a

4.6582

Cell b

4.6582

Cell c

7.5582

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
22.03	4.0343	6.7	(1,0,-1,0)
22.03	4.0340	3.4	(1,-1,0,0)
23.54	3.7791	1.5	(0,0,0,2)
25.02	3.5591	5.1	(1,0,-1,1)
25.02	3.5588	2.5	(1,-1,0,1)
32.46	2.7581	100.0	(1,0,-1,2)
32.46	2.7579	50.0	(1,-1,0,2)
38.66	2.3293	29.8	(1,1,-2,0)
38.66	2.3291	59.6	(2,-1,-1,0)
42.29	2.1369	1.2	(1,0,-1,3)
44.94	2.0172	1.1	(2,0,-2,0)
48.16	1.8896	15.7	(0,0,0,4)
51.34	1.7795	27.1	(2,0,-2,2)
51.35	1.7794	13.6	(2,-2,0,2)
53.55	1.7112	1.3	(1,0,-1,4)
63.38	1.4674	13.5	(1,1,-2,4)
63.39	1.4674	13.5	(1,-2,1,4)
63.39	1.4674	13.5	(2,-1,-1,4)
66.07	1.4141	12.5	(2,1,-3,2)
66.08	1.4140	12.5	(3,-1,-2,2)
66.08	1.4140	12.5	(3,-2,-1,2)
69.96	1.3448	5.0	(0,3,-3,0)
69.96	1.3448	5.0	(3,0,-3,0)
69.96	1.3447	5.0	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.44766

eV/atom

Energy/atom

-3.36016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9664

eV/atom

Volume/atom

23.67

Å³

c/a Ratio

1.6226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0018

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

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

1.9889

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2623

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.777

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmnni aaadsnpl aaaemmhr aaaeurnk aaafsahc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981699

Reference Citation

The crystal structure and related material properties of SmZnIn were obtained from the Materials Project database (MP-ID: mp-981699, 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_SmZnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65816477
_cell_length_b   4.65816495
_cell_length_c   7.55821853
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99408341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmZnIn
_chemical_formula_sum   'Sm2 Zn2 In2'
_cell_volume   142.03836833
_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  -0.00000000  1.0
  Sm  Sm1  1  -0.00000000  0.00000000  0.49999900  1.0
  Zn  Zn2  1  0.33335309  0.66664791  0.74999900  1.0
  Zn  Zn3  1  0.66664791  0.33335309  0.25000000  1.0
  In  In4  1  0.33337963  0.66661937  0.25000000  1.0
  In  In5  1  0.66662337  0.33338063  0.74999900  1.0

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