Navigation

HEAS Data Platform · Materials Science Database

Nd10PPb6Au

High-Entropy Materials HEA

MP-ID: mp-3292512 · Space group: P-31m (#162)

Basic Information

Formula
Nd10PPb6Au
MP-ID
mp-3292512
Elements
4
Sites
18
Density
8.8053
g/cm³
Volume
549.45
ų
Cell a
9.4911
Å
Cell b
9.4911
Å
Cell c
7.0431
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
16.58 5.3482 1.3 (0,1,-1,1)
16.58 5.3482 2.6 (1,0,-1,1)
21.62 4.1098 3.5 (2,0,-2,0)
22.59 3.9356 5.3 (1,-2,1,1)
22.59 3.9356 10.6 (2,-1,-1,1)
25.09 3.5496 3.2 (2,0,-2,1)
25.29 3.5216 22.5 (0,0,0,2)
28.74 3.1067 5.1 (2,-3,1,0)
28.74 3.1067 5.1 (3,-1,-2,0)
31.47 2.8424 100.0 (3,-2,-1,1)
31.47 2.8424 20.0 (3,-1,-2,1)
31.64 2.8280 42.9 (1,-2,1,2)
31.64 2.8280 85.9 (2,-1,-1,2)
32.68 2.7398 74.9 (3,0,-3,0)
33.51 2.6741 5.7 (2,0,-2,2)
37.92 2.3728 1.7 (4,-2,-2,0)
38.65 2.3297 5.2 (3,-1,-2,2)
39.53 2.2797 1.9 (4,-1,-3,0)
39.94 2.2574 1.7 (1,0,-1,3)
40.10 2.2486 11.3 (4,-2,-2,1)
41.64 2.1689 15.1 (3,-4,1,1)
41.64 2.1689 15.1 (4,-1,-3,1)
41.77 2.1625 1.2 (3,0,-3,2)
42.98 2.1043 3.0 (2,-1,-1,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.91461
eV/atom
Energy/atom
-39.33005
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.3301
eV/atom
Volume/atom
30.52
ų
c/a Ratio
0.7421

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1077
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.056

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0139
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4296
J/mol·K
Ω Parameter
0.2059
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.579%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5986
smaller = more stable mixing
VEC
3.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.458
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7314
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292512
Reference Citation

The crystal structure and related material properties of Nd10PPb6Au were obtained from the Materials Project database (MP-ID: mp-3292512, 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_Nd10PPb6Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49106556
_cell_length_b   9.49106652
_cell_length_c   7.04313854
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10PPb6Au
_chemical_formula_sum   'Nd10 P1 Pb6 Au1'
_cell_volume   549.44832379
_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  0.75114466  0.75114466  0.23361522  1.0
  Nd  Nd1  1  0.24885534  0.00000000  0.23361522  1.0
  Nd  Nd2  1  1.00000000  0.24885534  0.23361522  1.0
  Nd  Nd3  1  0.24885534  0.24885534  0.76638478  1.0
  Nd  Nd4  1  0.75114466  1.00000000  0.76638478  1.0
  Nd  Nd5  1  0.00000000  0.75114466  0.76638478  1.0
  Nd  Nd6  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd7  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd8  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd9  1  0.66666700  0.33333300  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb11  1  0.39320215  0.39320215  0.24984216  1.0
  Pb  Pb12  1  0.60679785  0.00000000  0.24984216  1.0
  Pb  Pb13  1  1.00000000  0.60679785  0.24984216  1.0
  Pb  Pb14  1  0.60679785  0.60679785  0.75015784  1.0
  Pb  Pb15  1  0.39320215  1.00000000  0.75015784  1.0
  Pb  Pb16  1  0.00000000  0.39320215  0.75015784  1.0
  Au  Au17  1  0.00000000  0.00000000  0.50000000  1.0
Get direct link