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Dy16In4RuRh3

High-Entropy Materials HEA

MP-ID: mp-3291212 · Space group: R3m (#160)

Basic Information

Formula
Dy16In4RuRh3
MP-ID
mp-3291212
Elements
4
Sites
24
Density
9.1828
g/cm³
Volume
627.32
ų
Cell a
9.6203
Å
Cell b
9.6203
Å
Cell c
9.6203
Å
α Angle
59.84
°
β Angle
59.84
°
γ Angle
59.84
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
11.25 7.8643 1.5 (1,1,1)
11.29 7.8393 5.4 (1,0,0)
22.69 3.9196 1.6 (2,0,0)
26.23 3.3972 1.7 (2,2,0)
28.58 3.1234 17.1 (3,2,2)
28.62 3.1187 16.7 (3,1,1)
28.67 3.1140 33.2 (2,0,-1)
29.37 3.0415 1.1 (3,2,1)
32.21 2.7793 34.2 (3,3,2)
32.29 2.7727 67.1 (3,1,0)
32.31 2.7705 33.8 (2,-1,-1)
34.21 2.6214 14.6 (3,3,3)
34.26 2.6177 49.7 (3,3,1)
34.29 2.6149 100.0 (3,2,0)
34.32 2.6131 95.5 (3,0,0)
37.39 2.4051 45.9 (4,2,2)
37.48 2.3993 44.6 (2,0,-2)
39.16 2.3005 4.0 (4,3,2)
39.20 2.2980 4.4 (4,2,1)
39.26 2.2949 3.7 (3,1,-1)
39.27 2.2943 4.0 (2,1,-2)
39.80 2.2648 1.7 (4,1,1)
39.85 2.2624 1.1 (3,0,-1)
43.58 2.0768 1.6 (4,4,3)
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Energy Properties

Formation Energy/atom
-0.60009
eV/atom
Energy/atom
-29.76078
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.7608
eV/atom
Volume/atom
26.14
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.8609
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001370
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9613
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9921
J/mol·K
Ω Parameter
8.0441
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.974%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4020
smaller = more stable mixing
VEC
8.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.570
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6934
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291212
Reference Citation

The crystal structure and related material properties of Dy16In4RuRh3 were obtained from the Materials Project database (MP-ID: mp-3291212, 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_Dy16In4RuRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62028952
_cell_length_b   9.62028944
_cell_length_c   9.62028962
_cell_angle_alpha   59.84179985
_cell_angle_beta   59.84179943
_cell_angle_gamma   59.84179985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy16In4RuRh3
_chemical_formula_sum   'Dy16 In4 Ru1 Rh3'
_cell_volume   627.31743001
_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  0.68906610  0.30894469  0.30894469  1.0
  Dy  Dy1  1  0.69130401  0.69130401  0.30915858  1.0
  Dy  Dy2  1  0.30894469  0.68906610  0.30894469  1.0
  Dy  Dy3  1  0.93866405  0.93866405  0.56176605  1.0
  Dy  Dy4  1  0.15160883  0.15160883  0.54671340  1.0
  Dy  Dy5  1  0.56023548  0.94169084  0.56023548  1.0
  Dy  Dy6  1  0.15043988  0.15043988  0.15043988  1.0
  Dy  Dy7  1  0.30894469  0.30894469  0.68906610  1.0
  Dy  Dy8  1  0.94169084  0.56023548  0.56023548  1.0
  Dy  Dy9  1  0.56023548  0.56023548  0.94169084  1.0
  Dy  Dy10  1  0.56176605  0.93866405  0.93866405  1.0
  Dy  Dy11  1  0.93866405  0.56176605  0.93866405  1.0
  Dy  Dy12  1  0.15160883  0.54671340  0.15160883  1.0
  Dy  Dy13  1  0.30915858  0.69130401  0.69130401  1.0
  Dy  Dy14  1  0.69130401  0.30915858  0.69130401  1.0
  Dy  Dy15  1  0.54671340  0.15160883  0.15160883  1.0
  In  In16  1  0.91718402  0.91718402  0.24883607  1.0
  In  In17  1  0.24883607  0.91718402  0.91718402  1.0
  In  In18  1  0.91718402  0.24883607  0.91718402  1.0
  In  In19  1  0.91726218  0.91726218  0.91726218  1.0
  Ru  Ru20  1  0.35898550  0.35898550  0.35898550  1.0
  Rh  Rh21  1  0.92332639  0.35843743  0.35843743  1.0
  Rh  Rh22  1  0.35843743  0.35843743  0.92332639  1.0
  Rh  Rh23  1  0.35843743  0.92332639  0.35843743  1.0
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