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Pr2ZnAg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978083 · Space group: Fm-3m (#225)

Basic Information

Formula
Pr2ZnAg
MP-ID
mp-978083
Elements
3
Sites
4
Density
7.2309
g/cm³
Volume
104.51
ų
Cell a
5.2872
Å
Cell b
5.2872
Å
Cell c
5.2872
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
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
20.57 4.3170 1.8 (1,0,0)
20.57 4.3170 1.8 (1,1,1)
23.80 3.7386 3.7 (1,1,0)
23.80 3.7386 7.3 (1,0,1)
33.91 2.6436 33.3 (1,0,-1)
33.91 2.6436 33.3 (0,1,-1)
33.91 2.6436 100.0 (2,1,1)
33.91 2.6436 33.3 (1,-1,0)
41.85 2.1585 1.7 (2,2,2)
48.71 1.8693 11.8 (2,2,0)
48.71 1.8693 11.8 (0,2,2)
48.71 1.8693 11.8 (2,0,2)
54.91 1.6720 1.7 (3,1,2)
60.68 1.5263 6.0 (1,1,-2)
60.68 1.5263 6.0 (3,1,0)
60.68 1.5263 6.0 (0,1,3)
60.68 1.5263 18.1 (1,3,0)
60.68 1.5263 6.0 (3,3,2)
60.68 1.5263 6.0 (3,0,1)
60.68 1.5263 24.1 (3,2,3)
71.36 1.3218 3.7 (2,0,-2)
71.36 1.3218 3.7 (0,2,-2)
71.36 1.3218 3.7 (4,2,2)
71.36 1.3218 7.4 (2,4,2)
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Energy Properties

Formation Energy/atom
-0.26008
eV/atom
Energy/atom
-3.68349
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-22.5385
eV/atom
Volume/atom
26.13
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
0.5688
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005440
μB/ų

Elastic Properties

KVRH
52.345
GPa
GVRH
20.487
GPa
Young's Modulus E
54.368
GPa
Poisson Ratio ν
0.327
Pugh Ratio K/G
2.555
Vickers Hardness Est.
0.905
GPa
Ductility
Brittle
Anisotropy
1.281
Lame λ
38.687
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000

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
6.2580
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.364%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3445
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.500
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
0.505
Family
Pr-rich Multi-Component
Matrix Element
Pr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2810
Homogeneous Poisson ν
0.3270
Debye Temperature
261.1
K
Sound Velocity
1,886.7
m/s
Homogeneity
0.3270

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978083
Reference Citation

The crystal structure and related material properties of Pr2ZnAg were obtained from the Materials Project database (MP-ID: mp-978083, 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_Pr2ZnAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28718450
_cell_length_b   5.28718377
_cell_length_c   5.28718377
_cell_angle_alpha   60.00002761
_cell_angle_beta   60.00005070
_cell_angle_gamma   59.99997691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2ZnAg
_chemical_formula_sum   'Pr2 Zn1 Ag1'
_cell_volume   104.51014738
_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
  Pr  Pr1  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn2  1  0.75000000  0.75000000  0.75000000  1.0
  Ag  Ag3  1  0.25000000  0.25000000  0.25000000  1.0
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