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SmSi2Rh

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025453 · Space group: Cmcm (#63)

Basic Information

Formula
SmSi2Rh
MP-ID
mp-1025453
Elements
3
Sites
8
Density
6.9560
g/cm³
Volume
147.74
ų
Cell a
8.6176
Å
Cell b
8.6176
Å
Cell c
4.1968
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
151.70
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.59 8.3562 12.0 (1,-1,0)
21.27 4.1781 24.6 (2,-2,0)
21.76 4.0850 7.8 (1,0,0)
23.72 3.7504 7.9 (1,-1,1)
26.53 3.3602 1.5 (2,-1,0)
30.18 2.9610 44.9 (2,-2,1)
30.54 2.9272 100.0 (1,0,1)
32.14 2.7854 1.0 (3,-3,0)
34.18 2.6230 70.8 (2,-1,1)
34.25 2.6184 80.1 (3,-2,0)
38.80 2.3208 31.9 (3,-3,1)
40.61 2.2215 12.7 (3,-2,1)
42.94 2.1064 35.1 (1,1,0)
43.11 2.0984 34.7 (0,0,2)
48.39 1.8809 6.0 (3,-1,0)
48.55 1.8752 5.9 (2,-2,2)
48.69 1.8702 19.8 (4,-4,1)
48.79 1.8665 2.2 (1,0,2)
49.64 1.8365 2.4 (2,0,1)
53.38 1.7164 18.1 (3,-1,1)
53.96 1.6992 20.2 (5,-4,0)
54.94 1.6713 2.7 (5,-5,0)
56.17 1.6375 38.4 (3,-2,2)
58.61 1.5750 9.5 (5,-4,1)
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Energy Properties

Formation Energy/atom
-0.92761
eV/atom
Energy/atom
-6.66099
eV/atom
Energy above Hull
0.0093
eV/atom
Uncorrected Energy
-6.6610
eV/atom
Volume/atom
18.47
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
122.727
GPa
GVRH
44.065
GPa
Young's Modulus E
118.065
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.785
Vickers Hardness Est.
2.525
GPa
Ductility
Brittle
Anisotropy
0.204
Lame λ
93.350
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
3.8520
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.158%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4021
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.902
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.462
Family
Interstitial Alloy
Matrix Element
Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2040
Homogeneous Poisson ν
0.3400
Debye Temperature
397.2
K
Sound Velocity
2,825.9
m/s
Homogeneity
0.3400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025453
Reference Citation

The crystal structure and related material properties of SmSi2Rh were obtained from the Materials Project database (MP-ID: mp-1025453, 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_SmSi2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61762681
_cell_length_b   8.61762681
_cell_length_c   4.19676600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.70403423
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSi2Rh
_chemical_formula_sum   'Sm2 Si4 Rh2'
_cell_volume   147.73808945
_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  0.60434400  0.39565600  0.25000000  1.0
  Sm  Sm1  1  0.39565600  0.60434400  0.75000000  1.0
  Si  Si2  1  0.96162300  0.03837700  0.25000000  1.0
  Si  Si3  1  0.03837700  0.96162300  0.75000000  1.0
  Si  Si4  1  0.24952100  0.75047900  0.25000000  1.0
  Si  Si5  1  0.75047900  0.24952100  0.75000000  1.0
  Rh  Rh6  1  0.82084700  0.17915300  0.25000000  1.0
  Rh  Rh7  1  0.17915300  0.82084700  0.75000000  1.0
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