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Pr(SiOs)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5852 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(SiOs)2
MP-ID
mp-5852
Elements
3
Sites
5
Density
10.8873
g/cm³
Volume
88.09
ų
Cell a
4.2183
Å
Cell b
4.2183
Å
Cell c
5.7795
Å
α Angle
111.40
°
β Angle
111.40
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
17.92 4.9503 38.3 (0,0,1)
22.92 3.8808 16.2 (1,0,0)
29.96 2.9828 5.8 (1,1,-1)
29.96 2.9828 5.8 (1,-1,0)
34.51 2.5992 19.7 (1,0,1)
35.13 2.5549 100.0 (1,-1,-1)
35.13 2.5549 33.3 (1,-1,1)
36.30 2.4751 25.1 (0,0,2)
42.88 2.1092 48.8 (2,0,-1)
46.82 1.9404 3.3 (0,2,0)
46.82 1.9404 10.0 (2,0,-2)
47.75 1.9048 13.5 (1,-1,-2)
47.75 1.9048 4.5 (1,-1,2)
49.17 1.8532 3.9 (2,-1,0)
50.95 1.7925 1.2 (0,1,2)
50.95 1.7925 3.7 (1,0,-3)
55.71 1.6501 1.6 (0,0,3)
56.16 1.6378 1.2 (1,-2,-1)
56.16 1.6378 6.0 (2,1,0)
56.16 1.6378 2.4 (1,-2,2)
57.40 1.6054 6.8 (0,2,1)
57.40 1.6054 20.5 (2,0,-3)
62.25 1.4914 16.3 (2,2,-2)
64.54 1.4439 6.5 (1,-1,-3)
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Energy Properties

Formation Energy/atom
-0.68090
eV/atom
Energy/atom
-8.30107
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3541
eV/atom
Volume/atom
17.62
ų
c/a Ratio
1.3701

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
146.212
GPa
GVRH
87.485
GPa
Young's Modulus E
218.813
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.671
Vickers Hardness Est.
12.000
GPa
Ductility
Ductile
Anisotropy
0.217
Lame λ
87.889
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
10.1710
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.095%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3917
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.931
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Si-rich Multi-Component
Matrix Element
Si · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2170
Homogeneous Poisson ν
0.2510
Debye Temperature
395.2
K
Sound Velocity
3,147.3
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5852
Reference Citation

The crystal structure and related material properties of Pr(SiOs)2 were obtained from the Materials Project database (MP-ID: mp-5852, 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_Pr(SiOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21834289
_cell_length_b   4.21834348
_cell_length_c   5.77946646
_cell_angle_alpha   111.40402386
_cell_angle_beta   111.40403502
_cell_angle_gamma   89.99999736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(SiOs)2
_chemical_formula_sum   'Pr1 Si2 Os2'
_cell_volume   88.08691112
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si1  1  0.63578619  0.63578619  0.27157337  1.0
  Si  Si2  1  0.36421381  0.36421381  0.72842663  1.0
  Os  Os3  1  0.25000000  0.75000000  0.50000000  1.0
  Os  Os4  1  0.75000000  0.25000000  0.50000000  1.0
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