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DySi2Rh3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30621 · Space group: P6/mmm (#191)

Basic Information

Formula
DySi2Rh3
MP-ID
mp-30621
Elements
3
Sites
6
Density
9.2162
g/cm³
Volume
95.02
ų
Cell a
5.4834
Å
Cell b
5.4834
Å
Cell c
3.6491
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
18.69 4.7488 1.3 (1,0,-1,0)
24.39 3.6491 8.0 (0,0,0,1)
30.90 2.8935 48.3 (0,1,-1,1)
30.90 2.8935 96.6 (1,0,-1,1)
32.66 2.7417 4.6 (1,-2,1,0)
32.66 2.7417 9.3 (2,-1,-1,0)
37.89 2.3744 50.0 (0,2,-2,0)
37.89 2.3744 100.0 (2,0,-2,0)
41.18 2.1920 81.7 (1,1,-2,1)
41.18 2.1920 40.8 (2,-1,-1,1)
45.58 1.9902 29.5 (2,0,-2,1)
49.99 1.8246 31.6 (0,0,0,2)
57.20 1.6106 8.5 (1,-3,2,1)
57.20 1.6106 25.4 (2,1,-3,1)
57.20 1.6106 16.9 (3,-1,-2,1)
58.29 1.5829 1.8 (3,0,-3,0)
61.00 1.5190 4.7 (2,-1,-1,2)
64.13 1.4522 10.9 (0,3,-3,1)
64.13 1.4522 10.9 (3,-3,0,1)
64.13 1.4522 10.9 (3,0,-3,1)
64.40 1.4468 41.5 (2,-2,0,2)
64.40 1.4468 20.8 (2,0,-2,2)
68.44 1.3709 12.2 (2,-4,2,0)
68.44 1.3709 12.2 (2,2,-4,0)
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Energy Properties

Formation Energy/atom
-1.01756
eV/atom
Energy/atom
-7.27789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.4099
eV/atom
Volume/atom
15.84
ų
c/a Ratio
0.6655

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
175.481
GPa
GVRH
101.516
GPa
Young's Modulus E
255.315
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.729
Vickers Hardness Est.
12.731
GPa
Ductility
Ductile
Anisotropy
0.081
Lame λ
107.804
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
3.1688
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3787
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.203
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.491
Family
Interstitial Alloy
Matrix Element
Rh · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0810
Homogeneous Poisson ν
0.2580
Debye Temperature
494.2
K
Sound Velocity
3,687.8
m/s
Homogeneity
0.2580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30621
Reference Citation

The crystal structure and related material properties of DySi2Rh3 were obtained from the Materials Project database (MP-ID: mp-30621, 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_DySi2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48342601
_cell_length_b   5.48342741
_cell_length_c   3.64914379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DySi2Rh3
_chemical_formula_sum   'Dy1 Si2 Rh3'
_cell_volume   95.02233647
_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
  Dy  Dy0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si1  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si2  1  0.33333300  0.66666700  -0.00000000  1.0
  Rh  Rh3  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh4  1  0.50000000  -0.00000000  0.50000000  1.0
  Rh  Rh5  1  0.50000000  0.50000000  0.50000000  1.0
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