SmSiNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070955 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmSiNi4

MP-ID

mp-1070955

Elements

Sites

Density

8.4214

g/cm³

Volume

81.48

Å³

Cell a

4.8138

Cell b

4.8138

Cell c

3.9168

α Angle

90.00

β Angle

90.00

γ Angle

116.14

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
20.55	4.3215	8.5	(1,0,-1,0)
22.70	3.9168	22.2	(0,0,0,1)
30.81	2.9021	33.1	(1,0,-1,1)
31.65	2.8273	53.5	(1,-1,0,1)
35.25	2.5460	16.1	(1,1,-2,0)
37.45	2.4016	53.7	(2,-1,-1,0)
41.81	2.1607	41.1	(2,0,-2,0)
42.34	2.1346	88.2	(1,1,-2,1)
44.24	2.0474	100.0	(2,-1,-1,1)
44.35	2.0427	12.9	(2,-2,0,0)
46.36	1.9584	44.3	(0,0,0,2)
48.09	1.8919	2.8	(2,0,-2,1)
50.38	1.8112	3.1	(2,-2,0,1)
51.21	1.7838	1.9	(1,0,-1,2)
59.40	1.5560	1.8	(3,-2,-1,0)
59.56	1.5523	7.0	(1,1,-2,2)
60.52	1.5298	5.1	(2,1,-3,1)
61.05	1.5177	24.7	(2,-1,-1,2)
62.98	1.4758	9.9	(3,-1,-2,1)
64.18	1.4511	22.4	(2,0,-2,2)
64.43	1.4461	7.5	(3,-2,-1,1)
64.71	1.4405	10.3	(3,0,-3,0)
66.10	1.4137	7.7	(2,-2,0,2)
68.96	1.3618	2.1	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.57536

eV/atom

Energy/atom

-6.11944

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9645

eV/atom

Volume/atom

13.58

Å³

c/a Ratio

0.8137

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

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6724

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2751

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaaciyjy aaadstnx aaaeluko aaaeujai aaafxhfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070955

Reference Citation

The crystal structure and related material properties of SmSiNi4 were obtained from the Materials Project database (MP-ID: mp-1070955, 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_SmSiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81376870
_cell_length_b   4.81376870
_cell_length_c   3.91676396
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.13887816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSiNi4
_chemical_formula_sum   'Sm1 Si1 Ni4'
_cell_volume   81.47849864
_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  0.00000000  0.00000000  -0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.34192821  0.65807179  -0.00000000  1.0
  Ni  Ni3  1  0.65807179  0.34192821  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0

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