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DyNp(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3253840 · Space group: Imm2 (#44)

Basic Information

Formula
DyNp(Si2Rh3)2
MP-ID
mp-3253840
Elements
4
Sites
12
Density
9.8671
g/cm³
Volume
190.05
ų
Cell a
6.5969
Å
Cell b
6.5962
Å
Cell c
6.5969
Å
α Angle
130.41
°
β Angle
114.37
°
γ Angle
86.51
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.45 5.7361 5.9 (0,1,-1)
18.47 4.8043 6.6 (1,1,-1)
18.50 4.7949 6.5 (1,0,-1)
18.51 4.7942 6.6 (0,1,0)
20.30 4.3756 29.4 (0,0,1)
24.91 3.5750 2.5 (1,-1,1)
27.57 3.2352 3.3 (1,1,-2)
27.58 3.2348 1.6 (0,2,-1)
27.58 3.2348 1.6 (1,1,0)
30.58 2.9230 1.4 (1,2,-2)
31.19 2.8681 84.6 (0,2,-2)
31.21 2.8661 97.5 (2,-1,0)
31.21 2.8659 97.3 (1,0,1)
32.29 2.7721 11.6 (2,1,-2)
32.30 2.7717 11.8 (1,2,-1)
32.36 2.7663 6.8 (1,-1,-1)
36.04 2.4918 14.1 (1,0,-2)
36.05 2.4916 13.4 (0,1,1)
37.44 2.4022 100.0 (2,2,-2)
37.51 2.3975 87.5 (2,0,-2)
37.52 2.3971 88.6 (0,2,0)
38.93 2.3132 1.2 (1,-2,2)
38.93 2.3132 1.2 (2,-1,1)
41.21 2.1907 75.9 (1,2,-3)
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Energy Properties

Formation Energy/atom
-1.04639
eV/atom
Energy/atom
-25.62293
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.6229
eV/atom
Volume/atom
15.84
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.7772
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.019880
μB/ų

Elastic Properties

Elastic data not available

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
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
3.4152
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3567
smaller = more stable mixing
VEC
7.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.203
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253840
Reference Citation

The crystal structure and related material properties of DyNp(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3253840, 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_DyNp(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59689032
_cell_length_b   6.59616124
_cell_length_c   6.59689094
_cell_angle_alpha   130.41243335
_cell_angle_beta   114.37161475
_cell_angle_gamma   86.51005296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyNp(Si2Rh3)2
_chemical_formula_sum   'Dy1 Np1 Si4 Rh6'
_cell_volume   190.04623314
_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  0.74977766  0.04381087  0.29403421  1.0
  Np  Np1  1  0.25188110  0.95935698  0.70747387  1.0
  Si  Si2  1  0.57464108  0.38159958  0.80695849  1.0
  Si  Si3  1  0.92446907  0.73114676  0.80667869  1.0
  Si  Si4  1  0.41773604  0.61215793  0.19442089  1.0
  Si  Si5  1  0.08239942  0.27710780  0.19470738  1.0
  Rh  Rh6  1  0.21152919  0.49369250  0.71064857  1.0
  Rh  Rh7  1  0.78304393  0.49369250  0.28216430  1.0
  Rh  Rh8  1  0.50822872  0.50484266  0.51344139  1.0
  Rh  Rh9  1  0.99140227  0.50484266  0.99661394  1.0
  Rh  Rh10  1  0.71748144  0.99887439  0.71146232  1.0
  Rh  Rh11  1  0.28741107  0.99887439  0.28139295  1.0
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