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SmScSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8320 · Space group: I4/mmm (#139)

Basic Information

Formula
SmScSi
MP-ID
mp-8320
Elements
3
Sites
6
Density
5.1934
g/cm³
Volume
142.86
ų
Cell a
4.2618
Å
Cell b
4.2618
Å
Cell c
8.4232
Å
α Angle
104.65
°
β Angle
104.65
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.25 7.8657 20.4 (0,0,1)
21.60 4.1135 21.4 (1,0,-1)
22.61 3.9328 1.2 (0,0,2)
26.96 3.3073 100.0 (1,0,-2)
29.64 3.0135 43.8 (1,1,-1)
31.80 2.8141 75.8 (1,1,-2)
34.20 2.6219 28.0 (0,0,3)
35.46 2.5312 54.4 (1,0,-3)
37.60 2.3920 32.5 (1,1,-3)
42.42 2.1309 45.7 (2,0,-1)
44.03 2.0568 3.8 (2,0,-2)
45.88 1.9780 13.2 (1,1,-4)
46.16 1.9664 1.3 (0,0,4)
48.09 1.8921 5.6 (2,1,-2)
50.98 1.7913 35.6 (2,1,-3)
55.58 1.6536 27.1 (2,0,-4)
55.83 1.6468 17.2 (1,1,-5)
56.45 1.6302 28.3 (2,1,-4)
56.94 1.6172 16.5 (1,0,-5)
61.55 1.5068 14.8 (2,2,-2)
62.79 1.4799 1.4 (2,2,-3)
64.48 1.4451 2.0 (2,0,-5)
66.03 1.4148 1.1 (3,0,-2)
68.42 1.3712 7.3 (3,0,-3)
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Energy Properties

Formation Energy/atom
-0.67512
eV/atom
Energy/atom
-17.31018
eV/atom
Energy above Hull
0.0106
eV/atom
Uncorrected Energy
-6.1239
eV/atom
Volume/atom
23.81
ų
c/a Ratio
1.9764

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8234
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.012760
μB/ų

Elastic Properties

KVRH
69.100
GPa
GVRH
43.350
GPa
Young's Modulus E
107.558
GPa
Poisson Ratio ν
0.241
Pugh Ratio K/G
1.594
Vickers Hardness Est.
7.514
GPa
Ductility
Ductile
Anisotropy
0.367
Lame λ
40.200
GPa

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
0.333

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
0.8058
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.259%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3092
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.309
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.422
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3670
Homogeneous Poisson ν
0.2410
Debye Temperature
481.2
K
Sound Velocity
3,204.0
m/s
Homogeneity
0.2410

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8320
Reference Citation

The crystal structure and related material properties of SmScSi were obtained from the Materials Project database (MP-ID: mp-8320, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SmScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26178200
_cell_length_b   4.26178200
_cell_length_c   8.42317297
_cell_angle_alpha   104.65390039
_cell_angle_beta   104.65390039
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmScSi
_chemical_formula_sum   'Sm2 Sc2 Si2'
_cell_volume   142.86211625
_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  0.32293500  0.32293500  0.64587000  1.0
  Sm  Sm1  1  0.67706500  0.67706500  0.35413000  1.0
  Sc  Sc2  1  0.00000000  0.50000000  0.00000000  1.0
  Sc  Sc3  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si4  1  0.87597800  0.87597800  0.75195600  1.0
  Si  Si5  1  0.12402200  0.12402200  0.24804400  1.0
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