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Pr15Nd5(Ir2Ru)4

High-Entropy Materials HEA

MP-ID: mp-3291575 · Space group: P1 (#1)

Basic Information

Formula
Pr15Nd5(Ir2Ru)4
MP-ID
mp-3291575
Elements
4
Sites
32
Density
9.4710
g/cm³
Volume
837.52
ų
Cell a
11.2097
Å
Cell b
11.2089
Å
Cell c
6.6656
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
11.16 7.9262 5.2 (1,1,0)
11.16 7.9261 5.8 (1,-1,0)
22.19 4.0068 36.7 (1,2,1)
22.19 4.0068 36.2 (1,-2,-1)
22.19 4.0067 36.2 (2,1,1)
22.19 4.0067 36.6 (2,-1,-1)
22.19 4.0062 36.4 (2,1,-1)
22.19 4.0062 36.3 (2,-1,1)
22.19 4.0059 36.6 (1,2,-1)
22.19 4.0058 36.2 (1,-2,1)
22.43 3.9631 6.7 (2,2,0)
22.43 3.9631 6.4 (2,-2,0)
26.75 3.3328 13.7 (0,0,2)
27.93 3.1948 28.0 (0,1,2)
27.93 3.1946 28.0 (1,0,2)
27.93 3.1946 27.8 (1,0,-2)
27.93 3.1943 27.8 (0,1,-2)
28.52 3.1300 48.8 (1,3,1)
28.52 3.1299 48.8 (1,-3,-1)
28.52 3.1299 48.2 (3,1,1)
28.52 3.1299 48.6 (3,-1,-1)
28.52 3.1296 48.8 (3,1,-1)
28.52 3.1296 48.4 (3,-1,1)
28.52 3.1293 48.9 (1,3,-1)
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Energy Properties

Formation Energy/atom
-0.53821
eV/atom
Energy/atom
-35.18578
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1858
eV/atom
Volume/atom
26.17
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
0.0033
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
Pr · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2517
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4068
J/mol·K
Ω Parameter
2.0715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.456%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5168
smaller = more stable mixing
VEC
5.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.940
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9029
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291575
Reference Citation

The crystal structure and related material properties of Pr15Nd5(Ir2Ru)4 were obtained from the Materials Project database (MP-ID: mp-3291575, 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_Pr15Nd5(Ir2Ru)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.20971369
_cell_length_b   11.20887717
_cell_length_c   6.66560320
_cell_angle_alpha   89.98407226
_cell_angle_beta   89.99984816
_cell_angle_gamma   89.99920216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr15Nd5(Ir2Ru)4
_chemical_formula_sum   'Pr15 Nd5 Ir8 Ru4'
_cell_volume   837.52170404
_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  0.29374927  0.91143125  0.88800140  1.0
  Pr  Pr1  1  0.70576034  0.08900527  0.88808274  1.0
  Pr  Pr2  1  0.70584875  0.91122994  0.38810529  1.0
  Pr  Pr3  1  0.58854167  0.79400472  0.88835729  1.0
  Pr  Pr4  1  0.58840816  0.20610060  0.38794866  1.0
  Pr  Pr5  1  0.41084975  0.79409749  0.38823857  1.0
  Pr  Pr6  1  0.41075940  0.20595593  0.88791405  1.0
  Pr  Pr7  1  0.20606953  0.41084050  0.61176915  1.0
  Pr  Pr8  1  0.20604325  0.58887233  0.11200264  1.0
  Pr  Pr9  1  0.79418080  0.41095250  0.11186321  1.0
  Pr  Pr10  1  0.79391268  0.58904325  0.61196418  1.0
  Pr  Pr11  1  0.91094680  0.70612132  0.11198041  1.0
  Pr  Pr12  1  0.91102411  0.29404739  0.61204980  1.0
  Pr  Pr13  1  0.08909492  0.70616934  0.61171680  1.0
  Pr  Pr14  1  0.08950534  0.29340818  0.11223332  1.0
  Nd  Nd15  1  0.29458069  0.08868527  0.38876146  1.0
  Nd  Nd16  1  0.00035636  0.00039437  0.49928706  1.0
  Nd  Nd17  1  0.00001644  0.00004403  0.99945606  1.0
  Nd  Nd18  1  0.49991887  0.49964132  0.00003727  1.0
  Nd  Nd19  1  0.49989503  0.50005916  0.49984021  1.0
  Ir  Ir20  1  0.84876943  0.15144735  0.24961782  1.0
  Ir  Ir21  1  0.84842014  0.84863511  0.74978683  1.0
  Ir  Ir22  1  0.15177356  0.15154504  0.74872494  1.0
  Ir  Ir23  1  0.15220785  0.84954820  0.25082227  1.0
  Ir  Ir24  1  0.65138274  0.34858452  0.74977121  1.0
  Ir  Ir25  1  0.65165862  0.65141444  0.24975173  1.0
  Ir  Ir26  1  0.34865736  0.34732088  0.25078047  1.0
  Ir  Ir27  1  0.34832171  0.65131659  0.75017903  1.0
  Ru  Ru28  1  0.49944878  0.00012548  0.12701287  1.0
  Ru  Ru29  1  0.49927687  0.00014855  0.62618585  1.0
  Ru  Ru30  1  0.00034187  0.49986982  0.87402674  1.0
  Ru  Ru31  1  0.00027891  0.49993988  0.37373370  1.0
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