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SmCoSi3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972659 · Space group: I4mm (#107)

Basic Information

Formula
SmCoSi3
MP-ID
mp-972659
Elements
3
Sites
5
Density
6.1336
g/cm³
Volume
79.47
ų
Cell a
5.5747
Å
Cell b
5.5747
Å
Cell c
5.5747
Å
α Angle
137.05
°
β Angle
137.05
°
γ Angle
62.37
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
18.60 4.7692 21.6 (1,1,-1)
23.71 3.7529 61.9 (1,0,0)
30.98 2.8865 57.2 (0,0,1)
35.80 2.5084 100.0 (2,1,-1)
36.38 2.4694 90.6 (1,1,0)
37.72 2.3846 13.5 (2,2,-2)
44.38 2.0411 55.1 (1,-1,1)
48.52 1.8764 8.1 (2,0,0)
49.59 1.8384 7.5 (2,2,-1)
50.93 1.7930 16.7 (1,0,1)
52.98 1.7283 23.2 (3,2,-2)
58.02 1.5897 2.5 (3,3,-3)
58.28 1.5832 47.6 (2,1,0)
59.63 1.5506 14.3 (3,1,-1)
64.57 1.4432 17.6 (0,0,2)
67.23 1.3925 19.6 (3,3,-2)
67.85 1.3814 3.0 (1,1,1)
69.82 1.3471 3.3 (2,-1,1)
71.53 1.3190 18.8 (3,2,-1)
73.23 1.2925 5.3 (4,3,-3)
73.34 1.2909 9.2 (1,-1,2)
75.86 1.2542 4.3 (4,2,-2)
76.09 1.2510 10.6 (3,0,0)
76.44 1.2460 20.9 (2,0,1)
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Energy Properties

Formation Energy/atom
-0.62315
eV/atom
Energy/atom
-6.24874
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4861
eV/atom
Volume/atom
15.89
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
136.209
GPa
GVRH
72.161
GPa
Young's Modulus E
183.991
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.888
Vickers Hardness Est.
8.623
GPa
Ductility
Brittle
Anisotropy
0.016
Lame λ
88.102
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.7688
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.107%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2901
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.800
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Interstitial Alloy
Matrix Element
Si · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0160
Homogeneous Poisson ν
0.2750
Debye Temperature
574.3
K
Sound Velocity
3,819.3
m/s
Homogeneity
0.2750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972659
Reference Citation

The crystal structure and related material properties of SmCoSi3 were obtained from the Materials Project database (MP-ID: mp-972659, 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_SmCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57469554
_cell_length_b   5.57469554
_cell_length_c   5.57469554
_cell_angle_alpha   137.04593830
_cell_angle_beta   137.04593830
_cell_angle_gamma   62.36737665
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCoSi3
_chemical_formula_sum   'Sm1 Co1 Si3'
_cell_volume   79.47229952
_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  0.00406354  0.00406354  -0.00000000  1.0
  Co  Co1  1  0.66095840  0.66095840  0.00000000  1.0
  Si  Si2  1  0.76119389  0.26119389  0.50000000  1.0
  Si  Si3  1  0.26119389  0.76119389  0.50000000  1.0
  Si  Si4  1  0.42759029  0.42759029  -0.00000000  1.0
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