Sm2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070631 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sm2InNi2

MP-ID

mp-1070631

Elements

Sites

Density

8.3283

g/cm³

Volume

106.26

Å³

Cell a

3.7870

Cell b

3.9066

Cell c

7.4431

α Angle

105.21

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
12.32	7.1822	2.7	(0,0,1)
23.49	3.7870	1.2	(1,0,0)
23.60	3.7697	1.4	(0,1,-1)
24.79	3.5911	6.8	(0,0,2)
26.61	3.3499	2.0	(1,0,1)
29.51	3.0270	39.5	(0,1,-2)
33.54	2.6717	100.0	(1,1,-1)
34.42	2.6058	75.2	(1,0,2)
37.57	2.3941	11.5	(0,0,3)
38.06	2.3645	16.3	(1,1,-2)
38.06	2.3645	16.3	(1,1,1)
38.91	2.3145	18.3	(0,1,-3)
38.91	2.3145	18.3	(0,1,2)
45.96	1.9748	5.0	(1,1,-3)
46.49	1.9533	23.9	(0,2,-1)
48.05	1.8935	21.7	(2,0,0)
50.22	1.8167	10.1	(0,1,-4)
50.85	1.7956	4.4	(0,0,4)
53.39	1.7159	1.8	(0,2,-3)
54.81	1.6749	1.7	(2,0,2)
56.15	1.6380	16.4	(1,1,-4)
56.74	1.6224	4.9	(1,0,4)
57.40	1.6053	12.3	(2,1,-2)
59.11	1.5630	15.5	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.47841

eV/atom

Energy/atom

-5.22974

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7074

eV/atom

Volume/atom

21.25

Å³

c/a Ratio

1.9654

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.6384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3446

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.400

Related Tasks

Related computation task IDs (5)

aaacixxx aaaekuqk aaaeqqnm aaafawzo aaafjkev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070631

Reference Citation

The crystal structure and related material properties of Sm2InNi2 were obtained from the Materials Project database (MP-ID: mp-1070631, 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_Sm2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78699886
_cell_length_b   3.90664495
_cell_length_c   7.44311358
_cell_angle_alpha   105.21451159
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2InNi2
_chemical_formula_sum   'Sm2 In1 Ni2'
_cell_volume   106.25725685
_cell_formula_units_Z   1
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  0.50000000  0.63656383  0.27312667  1.0
  Sm  Sm1  1  0.50000000  0.36343617  0.72687333  1.0
  In  In2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  -0.00000000  0.79891297  0.59782794  1.0
  Ni  Ni4  1  -0.00000000  0.20108703  0.40217206  1.0

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