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PrSi2Ag

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025554 · Space group: Cmcm (#63)

Basic Information

Formula
PrSi2Ag
MP-ID
mp-1025554
Elements
3
Sites
8
Density
6.3557
g/cm³
Volume
159.35
ų
Cell a
4.2575
Å
Cell b
4.2825
Å
Cell c
8.9982
Å
α Angle
103.77
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
10.12 8.7397 14.9 (0,0,1)
21.36 4.1595 11.3 (0,1,0)
23.24 3.8275 15.2 (1,0,1)
25.82 3.4507 1.9 (0,1,1)
29.29 3.0494 9.9 (1,0,2)
30.69 2.9132 16.8 (0,0,3)
33.08 2.7081 19.2 (0,1,2)
33.43 2.6807 100.0 (1,1,1)
37.40 2.4043 5.8 (1,0,3)
39.43 2.2850 9.4 (1,1,2)
41.32 2.1849 3.1 (0,0,4)
41.88 2.1571 2.9 (0,1,3)
42.20 2.1412 17.7 (0,2,-1)
42.46 2.1287 17.4 (2,0,0)
46.73 1.9439 9.0 (1,0,4)
48.01 1.8950 2.9 (2,1,0)
48.73 1.8687 4.4 (1,2,0)
51.68 1.7688 4.6 (0,1,4)
52.20 1.7524 3.9 (1,2,1)
53.08 1.7253 7.1 (0,2,2)
53.30 1.7188 7.0 (2,0,3)
54.86 1.6736 9.0 (2,1,2)
56.32 1.6334 9.9 (1,1,4)
57.65 1.5990 3.3 (1,2,2)
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Energy Properties

Formation Energy/atom
-0.50842
eV/atom
Energy/atom
-5.13068
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6242
eV/atom
Volume/atom
19.92
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
91.203
GPa
GVRH
56.773
GPa
Young's Modulus E
141.051
GPa
Poisson Ratio ν
0.242
Pugh Ratio K/G
1.606
Vickers Hardness Est.
9.199
GPa
Ductility
Ductile
Anisotropy
0.137
Lame λ
53.354
GPa

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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.3336
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.769%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3380
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.387
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1370
Homogeneous Poisson ν
0.2420
Debye Temperature
447.6
K
Sound Velocity
3,315.1
m/s
Homogeneity
0.2420

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025554
Reference Citation

The crystal structure and related material properties of PrSi2Ag were obtained from the Materials Project database (MP-ID: mp-1025554, 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_PrSi2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25746481
_cell_length_b   4.28246705
_cell_length_c   8.99817768
_cell_angle_alpha   103.76634718
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSi2Ag
_chemical_formula_sum   'Pr2 Si4 Ag2'
_cell_volume   159.34613042
_cell_formula_units_Z   2
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  0.25000000  0.40236717  0.80473433  1.0
  Pr  Pr1  1  0.75000000  0.59763283  0.19526567  1.0
  Si  Si2  1  0.25000000  0.03194185  0.06388470  1.0
  Si  Si3  1  0.75000000  0.96805815  0.93611530  1.0
  Si  Si4  1  0.25000000  0.16508366  0.33016831  1.0
  Si  Si5  1  0.75000000  0.83491634  0.66983169  1.0
  Ag  Ag6  1  0.25000000  0.74797515  0.49594930  1.0
  Ag  Ag7  1  0.75000000  0.25202485  0.50405070  1.0
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