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Pr4In21Pd10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-680610 · Space group: C2/m (#12)

Basic Information

Formula
Pr4In21Pd10
MP-ID
mp-680610
Elements
3
Sites
35
Density
8.6597
g/cm³
Volume
774.50
ų
Cell a
11.9804
Å
Cell b
11.9804
Å
Cell c
17.5291
Å
α Angle
56.24
°
β Angle
56.24
°
γ Angle
21.93
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
15.65 5.6635 5.8 (2,2,1)
22.40 3.9684 2.6 (2,2,-1)
22.63 3.9297 1.1 (2,1,1)
22.87 3.8892 3.5 (3,3,3)
23.02 3.8632 1.2 (2,1,2)
27.80 3.2086 1.8 (3,2,3)
28.11 3.1746 1.3 (3,2,1)
28.25 3.1586 6.3 (2,1,4)
29.80 2.9977 19.0 (1,0,4)
30.38 2.9426 1.4 (2,1,-2)
30.65 2.9169 8.0 (4,4,4)
30.92 2.8918 5.6 (1,1,-4)
31.33 2.8549 11.6 (3,3,6)
31.60 2.8318 1.5 (4,4,2)
31.60 2.8311 6.5 (3,3,-1)
32.06 2.7917 3.3 (4,4,5)
32.43 2.7607 16.9 (2,1,5)
32.70 2.7384 52.6 (3,2,5)
32.80 2.7304 2.2 (2,2,-3)
33.12 2.7045 25.8 (4,3,3)
33.48 2.6762 76.0 (3,2,-1)
33.66 2.6626 40.4 (4,3,2)
33.77 2.6541 39.8 (4,3,4)
33.86 2.6476 1.2 (4,4,1)
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Energy Properties

Formation Energy/atom
-0.52684
eV/atom
Energy/atom
-4.21036
eV/atom
Energy above Hull
0.0013
eV/atom
Uncorrected Energy
-4.2104
eV/atom
Volume/atom
22.13
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
0.0003
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
In · 0.600
Element Family
PostTransition-Noble
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9123
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5850
J/mol·K
Ω Parameter
0.7936
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.886%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3108
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.776
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8304
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
In-rich Multi-Component
Matrix Element
In · 0.600

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-680610
Reference Citation

The crystal structure and related material properties of Pr4In21Pd10 were obtained from the Materials Project database (MP-ID: mp-680610, 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_Pr4In21Pd10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.98043067
_cell_length_b   11.98043067
_cell_length_c   17.52906546
_cell_angle_alpha   56.23828586
_cell_angle_beta   56.23828586
_cell_angle_gamma   21.92696469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4In21Pd10
_chemical_formula_sum   'Pr4 In21 Pd10'
_cell_volume   774.49939382
_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  0.77100700  0.77100700  0.32466500  1.0
  Pr  Pr1  1  0.87786900  0.87786900  0.83297300  1.0
  Pr  Pr2  1  0.12213100  0.12213100  0.16702700  1.0
  Pr  Pr3  1  0.22899300  0.22899300  0.67533500  1.0
  In  In4  1  0.00952700  0.00952700  0.40754500  1.0
  In  In5  1  0.61555800  0.61555800  0.79608500  1.0
  In  In6  1  0.79946900  0.79946900  0.50354600  1.0
  In  In7  1  0.54260300  0.54260300  0.13156400  1.0
  In  In8  1  0.60140200  0.60140200  0.50331400  1.0
  In  In9  1  0.29957500  0.29957500  0.00049000  1.0
  In  In10  1  0.93574000  0.93574000  0.29748000  1.0
  In  In11  1  0.25266200  0.25266200  0.20374100  1.0
  In  In12  1  0.20053100  0.20053100  0.49645400  1.0
  In  In13  1  0.88600800  0.88600800  0.04892700  1.0
  In  In14  1  0.06426000  0.06426000  0.70252000  1.0
  In  In15  1  0.11399200  0.11399200  0.95107300  1.0
  In  In16  1  0.63075800  0.63075800  0.30071100  1.0
  In  In17  1  0.36924200  0.36924200  0.69928900  1.0
  In  In18  1  0.50000000  0.50000000  0.00000000  1.0
  In  In19  1  0.74733800  0.74733800  0.79625900  1.0
  In  In20  1  0.38444200  0.38444200  0.20391500  1.0
  In  In21  1  0.99047300  0.99047300  0.59245500  1.0
  In  In22  1  0.70042500  0.70042500  0.99951000  1.0
  In  In23  1  0.45739700  0.45739700  0.86843600  1.0
  In  In24  1  0.39859800  0.39859800  0.49668600  1.0
  Pd  Pd25  1  0.24986100  0.24986100  0.88519300  1.0
  Pd  Pd26  1  0.65385700  0.65385700  0.61328400  1.0
  Pd  Pd27  1  0.13726400  0.13726400  0.39240700  1.0
  Pd  Pd28  1  0.75013900  0.75013900  0.11480700  1.0
  Pd  Pd29  1  0.34614300  0.34614300  0.38671600  1.0
  Pd  Pd30  1  0.86273600  0.86273600  0.60759300  1.0
  Pd  Pd31  1  0.49465400  0.49465400  0.68843000  1.0
  Pd  Pd32  1  0.97436300  0.97436300  0.11253300  1.0
  Pd  Pd33  1  0.50534600  0.50534600  0.31157000  1.0
  Pd  Pd34  1  0.02563700  0.02563700  0.88746700  1.0
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