SmInNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1179493 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SmInNi

MP-ID

mp-1179493

Elements

Sites

Density

8.0738

g/cm³

Volume

199.83

Å³

Cell a

7.9161

Cell b

7.9161

Cell c

3.6598

α Angle

90.00

β Angle

90.00

γ Angle

119.38

Space Group

P-6m2

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
22.25	3.9948	6.0	(1,1,-2,0)
22.46	3.9578	12.1	(2,-1,-1,0)
24.32	3.6598	1.1	(0,0,0,1)
33.20	2.6985	49.9	(1,1,-2,1)
33.35	2.6870	100.0	(2,-1,-1,1)
39.18	2.2992	58.6	(3,0,-3,0)
39.56	2.2781	28.5	(3,-3,0,0)
45.41	1.9974	1.0	(2,2,-4,0)
45.86	1.9789	1.9	(4,-2,-2,0)
49.83	1.8299	14.5	(0,0,0,2)
52.17	1.7533	14.0	(2,2,-4,1)
52.57	1.7407	26.7	(4,-2,-2,1)
55.21	1.6637	1.1	(1,1,-2,2)
55.31	1.6610	1.1	(1,-2,1,2)
55.31	1.6610	1.1	(2,-1,-1,2)
65.15	1.4318	12.6	(0,3,-3,2)
65.15	1.4318	12.6	(3,0,-3,2)
65.42	1.4266	12.5	(3,-3,0,2)
67.14	1.3942	12.4	(4,1,-5,1)
67.40	1.3894	12.8	(5,-1,-4,1)
67.83	1.3816	12.4	(5,-4,-1,1)
70.03	1.3435	1.1	(4,-2,-2,2)
70.75	1.3316	4.9	(3,3,-6,0)
71.51	1.3193	9.5	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.33659

eV/atom

Energy/atom

-4.75589

eV/atom

Energy above Hull

0.1327

eV/atom

Uncorrected Energy

-4.7559

eV/atom

Volume/atom

22.20

Å³

c/a Ratio

0.4623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.0907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3226

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.341

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (1)

aaaeaixh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1179493

Reference Citation

The crystal structure and related material properties of SmInNi were obtained from the Materials Project database (MP-ID: mp-1179493, 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_SmInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91607037
_cell_length_b   7.91607080
_cell_length_c   3.65976700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.38400578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmInNi
_chemical_formula_sum   'Sm3 In3 Ni3'
_cell_volume   199.83234943
_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  0.33730200  0.33730200  0.50000000  1.0
  Sm  Sm1  1  0.66553400  0.00170200  0.50000000  1.0
  Sm  Sm2  1  0.00170200  0.66553400  0.50000000  1.0
  In  In3  1  0.66893100  0.66893100  0.00000000  1.0
  In  In4  1  0.33149200  0.00034500  0.00000000  1.0
  In  In5  1  0.00034500  0.33149200  0.00000000  1.0
  Ni  Ni6  1  0.99814800  0.99814800  0.00000000  1.0
  Ni  Ni7  1  0.66514300  0.33150200  0.00000000  1.0
  Ni  Ni8  1  0.33150200  0.66514300  0.00000000  1.0

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