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Pr10US16

High-Entropy Materials HEA

MP-ID: mp-675336 · Space group: P-4 (#81)

Basic Information

Formula
Pr10US16
MP-ID
mp-675336
Elements
3
Sites
27
Density
5.6020
g/cm³
Volume
640.31
ų
Cell a
8.6370
Å
Cell b
8.6370
Å
Cell c
8.5836
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
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
10.24 8.6370 14.8 (1,0,0)
10.31 8.5836 6.5 (0,0,1)
17.82 4.9762 13.9 (1,1,1)
23.03 3.8626 6.5 (2,1,0)
23.05 3.8578 8.4 (2,0,1)
23.14 3.8434 7.7 (1,0,2)
25.28 3.5224 100.0 (2,1,1)
25.36 3.5114 52.6 (1,1,2)
29.25 3.0536 4.5 (2,2,0)
29.34 3.0441 7.5 (2,0,2)
31.06 2.8790 2.1 (3,0,0)
31.09 2.8770 1.6 (2,2,1)
31.15 2.8710 3.5 (2,1,2)
32.79 2.7312 51.2 (3,1,0)
32.81 2.7295 51.4 (3,0,1)
32.98 2.7160 47.2 (1,0,3)
34.46 2.6027 2.7 (3,1,1)
34.62 2.5909 2.7 (1,1,3)
37.55 2.3955 2.0 (3,2,0)
37.62 2.3909 1.5 (3,0,2)
37.71 2.3852 2.7 (2,0,3)
39.04 2.3073 31.7 (3,2,1)
39.09 2.3042 29.5 (3,1,2)
39.18 2.2991 32.0 (2,1,3)
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Energy Properties

Formation Energy/atom
-2.28109
eV/atom
Energy/atom
-20.89317
eV/atom
Energy above Hull
0.0370
eV/atom
Uncorrected Energy
-6.6066
eV/atom
Volume/atom
23.72
ų
c/a Ratio
0.9938

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.8978
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.006090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.593
Element Family
Metalloid-Nonmetal
Solute Fraction
0.407
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8000
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6513
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.320%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7028
smaller = more stable mixing
VEC
4.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7282
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675336
Reference Citation

The crystal structure and related material properties of Pr10US16 were obtained from the Materials Project database (MP-ID: mp-675336, 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_Pr10US16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63694900
_cell_length_b   8.63694900
_cell_length_c   8.58354500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10US16
_chemical_formula_sum   'Pr10 U1 S16'
_cell_volume   640.30574525
_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
  Pr  Pr0  1  0.24357500  0.87569800  0.13931600  1.0
  Pr  Pr1  1  0.50000000  0.00000000  0.75097900  1.0
  Pr  Pr2  1  0.12430200  0.24357500  0.86068400  1.0
  Pr  Pr3  1  0.75642500  0.12430200  0.13931600  1.0
  Pr  Pr4  1  0.36668500  0.24428000  0.37869900  1.0
  Pr  Pr5  1  0.75572000  0.36668500  0.62130100  1.0
  Pr  Pr6  1  0.00000000  0.50000000  0.24902100  1.0
  Pr  Pr7  1  0.63331500  0.75572000  0.37869900  1.0
  Pr  Pr8  1  0.24428000  0.63331500  0.62130100  1.0
  Pr  Pr9  1  0.87569800  0.75642500  0.86068400  1.0
  U  U10  1  0.50000000  0.50000000  0.00000000  1.0
  S  S11  1  0.33350100  0.92007500  0.45692600  1.0
  S  S12  1  0.56824300  0.81873600  0.05152400  1.0
  S  S13  1  0.92167700  0.81755600  0.18512600  1.0
  S  S14  1  0.43175700  0.18126400  0.05152400  1.0
  S  S15  1  0.07832300  0.18244400  0.18512600  1.0
  S  S16  1  0.18244400  0.92167700  0.81487400  1.0
  S  S17  1  0.66649900  0.07992500  0.45692600  1.0
  S  S18  1  0.81755600  0.07832300  0.81487400  1.0
  S  S19  1  0.81873600  0.43175700  0.94847600  1.0
  S  S20  1  0.07992500  0.33350100  0.54307400  1.0
  S  S21  1  0.42601700  0.32808100  0.70405300  1.0
  S  S22  1  0.92007500  0.66649900  0.54307400  1.0
  S  S23  1  0.57398300  0.67191900  0.70405300  1.0
  S  S24  1  0.67191900  0.42601700  0.29594700  1.0
  S  S25  1  0.18126400  0.56824300  0.94847600  1.0
  S  S26  1  0.32808100  0.57398300  0.29594700  1.0
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