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PrNdPaCo2

High-Entropy Materials HEA

MP-ID: mp-3250897 · Space group: Imm2 (#44)

Basic Information

Formula
PrNdPaCo2
MP-ID
mp-3250897
Elements
4
Sites
5
Density
9.4673
g/cm³
Volume
111.21
ų
Cell a
6.1875
Å
Cell b
6.1875
Å
Cell c
6.1875
Å
α Angle
146.68
°
β Angle
119.80
°
γ Angle
70.58
°
Space Group
Imm2
Point Group
mm2
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
16.77 5.2881 19.1 (1,0,0)
17.56 5.0506 16.4 (1,1,-1)
26.63 3.3473 26.1 (1,0,-1)
28.77 3.1033 40.9 (1,-1,1)
30.20 2.9596 100.0 (2,1,-1)
33.90 2.6440 3.9 (2,0,0)
34.10 2.6297 71.9 (1,1,-2)
34.10 2.6297 71.9 (2,0,-1)
35.55 2.5253 22.1 (2,2,-2)
36.80 2.4423 6.6 (2,1,-2)
39.60 2.2757 68.2 (2,-1,0)
39.60 2.2757 22.7 (1,-2,1)
44.71 2.0268 5.3 (2,-1,1)
46.36 1.9587 2.9 (3,1,-1)
46.50 1.9529 13.6 (2,2,-3)
47.37 1.9192 1.6 (1,2,-3)
51.11 1.7872 1.4 (1,-1,2)
51.52 1.7739 21.5 (1,-1,-1)
51.87 1.7627 30.3 (3,0,0)
52.10 1.7556 15.3 (3,2,-3)
54.46 1.6848 13.5 (0,2,-3)
54.46 1.6848 13.5 (3,-1,0)
54.51 1.6835 12.0 (3,3,-3)
54.57 1.6818 1.0 (1,0,-2)
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Energy Properties

Formation Energy/atom
-0.13998
eV/atom
Energy/atom
-32.56927
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.5693
eV/atom
Volume/atom
22.24
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
0.0001
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
Co · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
2.3345
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.897%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3332
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.479
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250897
Reference Citation

The crystal structure and related material properties of PrNdPaCo2 were obtained from the Materials Project database (MP-ID: mp-3250897, 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_PrNdPaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18752920
_cell_length_b   6.18752902
_cell_length_c   6.18752942
_cell_angle_alpha   146.68057108
_cell_angle_beta   119.79707908
_cell_angle_gamma   70.57632084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNdPaCo2
_chemical_formula_sum   'Pr1 Nd1 Pa1 Co2'
_cell_volume   111.21055359
_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  0.30780344  0.80780344  0.50000000  1.0
  Nd  Nd1  1  0.69110897  0.19110897  0.50000000  1.0
  Pa  Pa2  1  0.99988962  0.99988962  1.00000000  1.0
  Co  Co3  1  0.27573746  0.50059898  0.77513847  1.0
  Co  Co4  1  0.72546051  0.50059898  0.22486153  1.0
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