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Nd8Cu7P12Pd5

High-Entropy Materials HEA

MP-ID: mp-3297364 · Space group: Pm (#6)

Basic Information

Formula
Nd8Cu7P12Pd5
MP-ID
mp-3297364
Elements
4
Sites
32
Density
7.1785
g/cm³
Volume
578.90
ų
Cell a
3.9937
Å
Cell b
10.9108
Å
Cell c
13.2853
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
6.65 13.2853 1.5 (0,0,1)
8.10 10.9108 1.3 (0,1,0)
10.49 8.4333 10.1 (0,1,1)
10.49 8.4302 20.9 (0,1,-1)
13.33 6.6427 1.6 (0,0,2)
21.07 4.2167 5.1 (0,2,2)
21.08 4.2151 4.2 (0,2,-2)
21.65 4.1039 5.5 (0,1,3)
21.66 4.1028 5.3 (0,1,-3)
23.72 3.7503 12.0 (1,1,0)
24.67 3.6094 8.5 (1,1,1)
24.67 3.6092 6.3 (1,1,-1)
25.39 3.5082 14.0 (0,3,1)
25.39 3.5075 10.6 (0,3,-1)
26.03 3.4227 32.5 (1,0,2)
26.84 3.3213 70.9 (0,0,4)
27.96 3.1906 5.0 (0,3,2)
27.97 3.1896 3.9 (0,3,-2)
28.50 3.1318 56.9 (1,2,1)
28.50 3.1315 68.4 (1,2,-1)
31.25 2.8621 21.0 (1,1,3)
31.26 2.8618 13.9 (1,1,-3)
31.53 2.8374 1.1 (0,2,4)
31.83 2.8111 5.3 (0,3,3)
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Energy Properties

Formation Energy/atom
-1.04921
eV/atom
Energy/atom
-17.73980
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.7398
eV/atom
Volume/atom
18.09
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
0.0069
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.375
Element Family
Metalloid-Nonmetal
Solute Fraction
0.625
Interstitial Fraction
0.375

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1149
J/mol·K
Ω Parameter
0.2220
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.508%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4345
smaller = more stable mixing
VEC
6.594
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.364
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9644
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297364
Reference Citation

The crystal structure and related material properties of Nd8Cu7P12Pd5 were obtained from the Materials Project database (MP-ID: mp-3297364, 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_Nd8Cu7P12Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99365593
_cell_length_b   10.91082564
_cell_length_c   13.28531409
_cell_angle_alpha   89.97836821
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd8Cu7P12Pd5
_chemical_formula_sum   'Nd8 Cu7 P12 Pd5'
_cell_volume   578.89534379
_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
  Nd  Nd0  1  0.25000000  0.93461657  0.79183173  1.0
  Nd  Nd1  1  0.75000000  0.43442704  0.70917010  1.0
  Nd  Nd2  1  0.25000000  0.56583531  0.29207810  1.0
  Nd  Nd3  1  0.75000000  0.06610849  0.20919331  1.0
  Nd  Nd4  1  0.25000000  0.84033373  0.49966433  1.0
  Nd  Nd5  1  0.75000000  0.33972692  0.99849255  1.0
  Nd  Nd6  1  0.25000000  0.65834212  0.99938372  1.0
  Nd  Nd7  1  0.75000000  0.15874098  0.50004542  1.0
  Cu  Cu8  1  0.75000000  0.76975223  0.17041507  1.0
  Cu  Cu9  1  0.25000000  0.22921922  0.82963428  1.0
  Cu  Cu10  1  0.75000000  0.73065898  0.67056122  1.0
  Cu  Cu11  1  0.25000000  0.86104480  0.27522703  1.0
  Cu  Cu12  1  0.75000000  0.36474061  0.21893300  1.0
  Cu  Cu13  1  0.25000000  0.64012763  0.77487719  1.0
  Cu  Cu14  1  0.75000000  0.14004997  0.72502708  1.0
  P  P15  1  0.25000000  0.23326512  0.65295034  1.0
  P  P16  1  0.75000000  0.73250506  0.84740006  1.0
  P  P17  1  0.25000000  0.26545154  0.14793976  1.0
  P  P18  1  0.75000000  0.76584534  0.34759943  1.0
  P  P19  1  0.25000000  0.60425617  0.60152045  1.0
  P  P20  1  0.75000000  0.10206278  0.89861093  1.0
  P  P21  1  0.25000000  0.89510486  0.10146643  1.0
  P  P22  1  0.75000000  0.39808437  0.39834701  1.0
  P  P23  1  0.25000000  0.05317598  0.36928606  1.0
  P  P24  1  0.75000000  0.55796482  0.13137509  1.0
  P  P25  1  0.25000000  0.44147025  0.86775048  1.0
  P  P26  1  0.75000000  0.94187311  0.63194728  1.0
  Pd  Pd27  1  0.25000000  0.40232486  0.51342319  1.0
  Pd  Pd28  1  0.75000000  0.89695831  0.99197312  1.0
  Pd  Pd29  1  0.25000000  0.10075699  0.00897134  1.0
  Pd  Pd30  1  0.75000000  0.60081484  0.49363018  1.0
  Pd  Pd31  1  0.25000000  0.27435798  0.33127571  1.0
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