SmInNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078856 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmInNi

MP-ID

mp-1078856

Elements

Sites

Density

8.6238

g/cm³

Volume

187.09

Å³

Cell a

7.4980

Cell b

7.4980

Cell c

3.8426

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

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
23.73	3.7490	5.6	(2,-1,-1,0)
26.96	3.3069	5.3	(1,0,-1,1)
27.47	3.2467	8.8	(2,0,-2,0)
33.39	2.6834	100.0	(2,-1,-1,1)
36.22	2.4800	81.5	(2,0,-2,1)
36.61	2.4543	60.0	(3,-1,-2,0)
41.73	2.1645	14.0	(3,0,-3,0)
41.73	2.1645	7.0	(3,-3,0,0)
43.77	2.0684	12.8	(3,-1,-2,1)
47.31	1.9213	21.4	(0,0,0,2)
48.57	1.8745	2.3	(4,-2,-2,0)
50.69	1.8010	14.0	(4,-1,-3,0)
53.60	1.7098	1.4	(2,-1,-1,2)
54.46	1.6847	2.7	(4,-2,-2,1)
55.58	1.6535	2.6	(2,0,-2,2)
56.43	1.6307	25.2	(4,-1,-3,1)
56.70	1.6234	4.2	(4,0,-4,0)
61.27	1.5129	26.1	(3,-1,-2,2)
62.07	1.4954	2.1	(4,0,-4,1)
62.07	1.4954	1.0	(4,-4,0,1)
62.33	1.4897	2.4	(5,-2,-3,0)
64.89	1.4369	10.8	(3,0,-3,2)
65.92	1.4170	1.0	(4,1,-5,0)
65.92	1.4170	2.0	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.46933

eV/atom

Energy/atom

-4.88862

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9539

eV/atom

Volume/atom

20.79

Å³

c/a Ratio

0.5125

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

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

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadneqc aaadswhp aaaemtco aaaeubwh aaafxdfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078856

Reference Citation

The crystal structure and related material properties of SmInNi were obtained from the Materials Project database (MP-ID: mp-1078856, 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_SmInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49800772
_cell_length_b   7.49800772
_cell_length_c   3.84257441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmInNi
_chemical_formula_sum   'Sm3 In3 Ni3'
_cell_volume   187.08746627
_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  0.41447186  0.50000000  1.0
  Sm  Sm1  1  0.58552814  0.58552814  0.50000000  1.0
  Sm  Sm2  1  0.41447186  0.00000000  0.50000000  1.0
  In  In3  1  -0.00000000  0.75035280  0.00000000  1.0
  In  In4  1  0.24964720  0.24964720  -0.00000000  1.0
  In  In5  1  0.75035280  -0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  -0.00000000  0.00000000  0.50000000  1.0

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