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Pr3Dy(B2Ir5)2

High-Entropy Materials HEA

MP-ID: mp-3292007 · Space group: R3m (#160)

Basic Information

Formula
Pr3Dy(B2Ir5)2
MP-ID
mp-3292007
Elements
4
Sites
18
Density
15.1880
g/cm³
Volume
278.87
ų
Cell a
11.0989
Å
Cell b
11.0989
Å
Cell c
11.0989
Å
α Angle
28.71
°
β Angle
28.71
°
γ Angle
28.71
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
8.31 10.6344 1.8 (1,1,1)
16.67 5.3172 1.6 (2,2,2)
18.83 4.7132 4.6 (0,0,1)
18.83 4.7132 9.1 (1,0,0)
21.72 4.0909 1.2 (1,2,1)
25.12 3.5448 9.8 (3,3,3)
29.20 3.0583 2.9 (3,3,2)
32.54 2.7514 1.9 (1,0,-1)
33.65 2.6637 12.2 (2,1,0)
33.71 2.6586 25.9 (4,4,4)
33.81 2.6511 12.4 (3,3,4)
33.81 2.6511 24.8 (4,3,3)
36.26 2.4775 32.4 (4,3,4)
36.26 2.4775 16.2 (4,4,3)
36.78 2.4436 2.7 (2,1,3)
36.78 2.4436 13.6 (3,2,1)
37.86 2.3761 100.0 (1,1,-1)
38.19 2.3566 55.0 (2,0,0)
39.47 2.2830 1.2 (2,2,0)
40.41 2.2322 9.6 (1,3,1)
40.41 2.2322 4.8 (3,1,1)
41.38 2.1818 3.1 (5,4,4)
41.55 2.1735 30.6 (3,4,2)
41.55 2.1735 30.6 (4,3,2)
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Energy Properties

Formation Energy/atom
-0.77689
eV/atom
Energy/atom
-38.17537
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.1754
eV/atom
Volume/atom
15.49
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
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 · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.222

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1200
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3116
J/mol·K
Ω Parameter
2.7785
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.703%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4217
smaller = more stable mixing
VEC
6.722
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.836
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8079
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292007
Reference Citation

The crystal structure and related material properties of Pr3Dy(B2Ir5)2 were obtained from the Materials Project database (MP-ID: mp-3292007, 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_Pr3Dy(B2Ir5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.09885163
_cell_length_b   11.09885186
_cell_length_c   11.09885234
_cell_angle_alpha   28.70597758
_cell_angle_beta   28.70597437
_cell_angle_gamma   28.70597514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Dy(B2Ir5)2
_chemical_formula_sum   'Pr3 Dy1 B4 Ir10'
_cell_volume   278.86695131
_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  0.15091525  0.15091525  0.15091525  1.0
  Pr  Pr1  1  0.95045300  0.95045300  0.95045300  1.0
  Pr  Pr2  1  0.84827962  0.84827962  0.84827962  1.0
  Dy  Dy3  1  0.04963939  0.04963939  0.04963939  1.0
  B  B4  1  0.61841412  0.61841412  0.61841412  1.0
  B  B5  1  0.71637317  0.71637317  0.71637317  1.0
  B  B6  1  0.38178760  0.38178760  0.38178760  1.0
  B  B7  1  0.28403227  0.28403227  0.28403227  1.0
  Ir  Ir8  1  0.40813558  0.89821767  0.40813558  1.0
  Ir  Ir9  1  0.89821767  0.40813558  0.40813558  1.0
  Ir  Ir10  1  0.50073977  0.50073977  0.00047342  1.0
  Ir  Ir11  1  0.50073977  0.00047342  0.50073977  1.0
  Ir  Ir12  1  0.00047342  0.50073977  0.50073977  1.0
  Ir  Ir13  1  0.49987943  0.49987943  0.49987943  1.0
  Ir  Ir14  1  0.59123535  0.10131364  0.59123535  1.0
  Ir  Ir15  1  0.59123535  0.59123535  0.10131364  1.0
  Ir  Ir16  1  0.10131364  0.59123535  0.59123535  1.0
  Ir  Ir17  1  0.40813558  0.40813558  0.89821767  1.0
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