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DyPu(Si2Ni)2

High-Entropy Materials HEA

MP-ID: mp-3250577 · Space group: Amm2 (#38)

Basic Information

Formula
DyPu(Si2Ni)2
MP-ID
mp-3250577
Elements
4
Sites
8
Density
8.1394
g/cm³
Volume
129.80
ų
Cell a
8.3622
Å
Cell b
8.3622
Å
Cell c
3.9676
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.11
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
10.90 8.1156 10.2 (1,-1,0)
21.90 4.0578 38.6 (2,-2,0)
22.41 3.9676 2.3 (0,0,1)
22.73 3.9122 34.3 (1,0,0)
24.98 3.5645 43.5 (1,-1,1)
27.60 3.2325 5.7 (2,-1,0)
31.54 2.8369 28.1 (2,-2,1)
32.13 2.7857 77.4 (1,0,1)
33.11 2.7052 7.2 (3,-3,0)
35.51 2.5283 73.2 (3,-2,0)
35.83 2.5061 100.0 (2,-1,1)
40.35 2.2351 34.8 (3,-3,1)
42.39 2.1322 10.1 (3,-2,1)
44.66 2.0289 1.8 (4,-4,0)
44.98 2.0155 29.7 (1,1,0)
45.74 1.9838 28.3 (0,0,2)
50.53 1.8064 18.9 (4,-4,1)
50.56 1.8051 9.1 (3,-1,0)
50.93 1.7930 2.6 (3,-4,1)
50.93 1.7930 2.6 (4,-3,1)
51.26 1.7822 8.7 (2,-2,2)
51.66 1.7693 8.6 (1,0,2)
52.13 1.7545 13.0 (2,0,1)
54.25 1.6908 2.0 (2,-1,2)
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Energy Properties

Formation Energy/atom
-0.82179
eV/atom
Energy/atom
-22.99637
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9964
eV/atom
Volume/atom
16.22
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
4.9932
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.038470
μB/ų

Elastic Properties

Elastic data not available

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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.8066
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.216%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2833
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250577
Reference Citation

The crystal structure and related material properties of DyPu(Si2Ni)2 were obtained from the Materials Project database (MP-ID: mp-3250577, 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_DyPu(Si2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36215242
_cell_length_b   8.36215251
_cell_length_c   3.96761951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.10541736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPu(Si2Ni)2
_chemical_formula_sum   'Dy1 Pu1 Si4 Ni2'
_cell_volume   129.79839850
_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  0.89395520  0.10604480  0.75000000  1.0
  Pu  Pu1  1  0.10587459  0.89412541  0.25000000  1.0
  Si  Si2  1  0.75022183  0.24977817  0.25000000  1.0
  Si  Si3  1  0.24956443  0.75043557  0.75000000  1.0
  Si  Si4  1  0.54050392  0.45949608  0.75000000  1.0
  Si  Si5  1  0.45940367  0.54059633  0.25000000  1.0
  Ni  Ni6  1  0.67973541  0.32026459  0.75000000  1.0
  Ni  Ni7  1  0.32074095  0.67925905  0.25000000  1.0
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