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PrBeSiIr3

High-Entropy Materials HEA

MP-ID: mp-3245921 · Space group: Imma (#74)

Basic Information

Formula
PrBeSiIr3
MP-ID
mp-3245921
Elements
4
Sites
12
Density
13.2190
g/cm³
Volume
189.60
ų
Cell a
6.5974
Å
Cell b
6.5987
Å
Cell c
6.5974
Å
α Angle
130.09
°
β Angle
115.51
°
γ Angle
85.72
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
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
18.34 4.8365 5.5 (1,1,-1)
18.38 4.8263 5.0 (0,1,0)
18.39 4.8249 5.0 (1,0,-1)
25.30 3.5202 83.4 (1,-1,1)
27.51 3.2418 1.1 (0,2,-1)
27.52 3.2410 1.2 (2,0,-1)
31.43 2.8462 62.2 (0,2,-2)
31.46 2.8441 64.3 (1,-2,1)
31.46 2.8438 64.6 (2,-1,0)
37.18 2.4183 100.0 (2,2,-2)
37.26 2.4131 99.1 (0,2,0)
37.27 2.4125 99.1 (2,0,-2)
39.51 2.2807 2.5 (1,-2,2)
41.28 2.1869 41.3 (0,3,-2)
41.29 2.1865 41.2 (1,2,-3)
41.35 2.1836 41.0 (2,-2,0)
45.51 1.9933 46.6 (1,3,-3)
45.58 1.9904 23.3 (1,-3,1)
45.58 1.9904 23.3 (1,1,1)
45.59 1.9900 46.5 (3,-1,-1)
47.94 1.8974 2.1 (0,3,-3)
48.82 1.8655 1.3 (2,3,-3)
51.95 1.7601 43.3 (2,-2,2)
56.75 1.6221 11.5 (1,4,-3)
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Energy Properties

Formation Energy/atom
-0.88098
eV/atom
Energy/atom
-34.14660
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.1466
eV/atom
Volume/atom
15.80
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
1.1105
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.201%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4011
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.646
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245921
Reference Citation

The crystal structure and related material properties of PrBeSiIr3 were obtained from the Materials Project database (MP-ID: mp-3245921, 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_PrBeSiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59741952
_cell_length_b   6.59874023
_cell_length_c   6.59741959
_cell_angle_alpha   130.08614061
_cell_angle_beta   115.50521657
_cell_angle_gamma   85.71913164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBeSiIr3
_chemical_formula_sum   'Pr2 Be2 Si2 Ir6'
_cell_volume   189.59664562
_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  0.24031218  0.98985737  0.74954419  1.0
  Pr  Pr1  1  0.75968782  0.01014263  0.25045581  1.0
  Be  Be2  1  0.09014430  0.33891137  0.24876707  1.0
  Be  Be3  1  0.90985570  0.66108863  0.75123293  1.0
  Si  Si4  1  0.42226600  0.67186752  0.24960152  1.0
  Si  Si5  1  0.57773400  0.32813248  0.75039848  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir8  1  0.24029976  0.00000000  0.24029976  1.0
  Ir  Ir9  1  0.75970024  1.00000000  0.75970024  1.0
  Ir  Ir10  1  0.23942460  0.50000000  0.73942460  1.0
  Ir  Ir11  1  0.76057540  0.50000000  0.26057540  1.0
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