SmSi2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025420 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmSi2Ni

MP-ID

mp-1025420

Elements

Sites

Density

6.5738

g/cm³

Volume

133.99

Å³

Cell a

4.0102

Cell b

4.0883

Cell c

8.4246

α Angle

104.04

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

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
10.83	8.1729	2.8	(0,0,1)
21.75	4.0864	37.2	(0,0,2)
22.42	3.9661	12.6	(0,1,-1)
22.42	3.9661	12.6	(0,1,0)
24.73	3.6001	35.4	(1,0,1)
31.25	2.8622	35.2	(1,0,2)
31.73	2.8199	100.0	(1,1,-1)
32.88	2.7243	6.0	(0,0,3)
35.15	2.5532	96.4	(0,1,-3)
35.42	2.5343	61.3	(1,1,-2)
35.42	2.5343	61.3	(1,1,1)
40.01	2.2535	47.7	(1,0,3)
41.95	2.1537	6.4	(1,1,-3)
41.95	2.1537	6.4	(1,1,2)
44.31	2.0441	42.6	(0,2,-1)
44.33	2.0432	1.1	(0,0,4)
45.22	2.0051	40.1	(2,0,0)
49.88	1.8282	4.4	(0,2,-3)
49.88	1.8282	4.4	(0,2,1)
50.11	1.8205	22.8	(1,0,4)
50.43	1.8095	1.6	(1,1,-4)
50.72	1.8001	8.3	(2,0,2)
51.04	1.7894	6.3	(2,1,-1)
51.40	1.7776	10.5	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.83855

eV/atom

Energy/atom

-6.17589

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6864

eV/atom

Volume/atom

16.75

Å³

c/a Ratio

2.1008

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

K_VRH

101.226

GPa

G_VRH

68.458

GPa

Young's Modulus E

167.593

GPa

Poisson Ratio ν

0.224

Pugh Ratio K/G

1.479

Vickers Hardness Est.

11.997

GPa

Ductility

Ductile

Anisotropy

0.340

Lame λ

55.587

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3176

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3400

Homogeneous Poisson ν

0.2240

Debye Temperature

549.2

Sound Velocity

3,572.0

m/s

Homogeneity

0.2240

Related Tasks

Related computation task IDs (5)

aaadmvug aaaemgum aaaeupcn aaafabmn aaafijnl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025420

Reference Citation

The crystal structure and related material properties of SmSi2Ni were obtained from the Materials Project database (MP-ID: mp-1025420, 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_SmSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01015959
_cell_length_b   4.08828699
_cell_length_c   8.42464426
_cell_angle_alpha   104.04232972
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSi2Ni
_chemical_formula_sum   'Sm2 Si4 Ni2'
_cell_volume   133.99191606
_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  0.25000000  0.39359513  0.78719127  1.0
  Sm  Sm1  1  0.75000000  0.60640487  0.21280873  1.0
  Si  Si2  1  0.25000000  0.04079693  0.08159486  1.0
  Si  Si3  1  0.75000000  0.95920307  0.91840514  1.0
  Si  Si4  1  0.25000000  0.74980377  0.49960653  1.0
  Si  Si5  1  0.75000000  0.25019623  0.50039347  1.0
  Ni  Ni6  1  0.25000000  0.18032442  0.36064985  1.0
  Ni  Ni7  1  0.75000000  0.81967558  0.63935015  1.0

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