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Y12Ni6Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-600480 · Space group: Im-3 (#204)

Basic Information

Formula
Y12Ni6Pb
MP-ID
mp-600480
Elements
3
Sites
19
Density
5.8182
g/cm³
Volume
464.13
ų
Cell a
8.4479
Å
Cell b
8.4479
Å
Cell c
8.4479
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic 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
12.83 6.8976 1.1 (1,-1,0)
18.19 4.8775 24.1 (1,-1,-1)
18.19 4.8775 24.1 (1,1,-1)
18.19 4.8774 24.1 (1,-1,1)
22.32 3.9826 3.0 (0,1,1)
22.32 3.9826 3.0 (1,1,0)
22.32 3.9825 3.0 (1,0,1)
22.32 3.9824 3.0 (1,0,-2)
22.32 3.9824 3.0 (1,-2,0)
22.32 3.9824 6.0 (2,0,-1)
22.32 3.9824 3.0 (0,1,-2)
22.32 3.9824 3.0 (2,-1,0)
22.32 3.9824 6.0 (2,-1,-1)
22.32 3.9823 3.0 (1,-2,1)
28.94 3.0848 19.0 (1,-1,-2)
28.94 3.0848 19.0 (1,2,-1)
28.94 3.0848 18.9 (2,-1,1)
28.94 3.0848 19.0 (2,1,-2)
28.94 3.0848 18.9 (2,-2,-1)
28.95 3.0847 18.9 (1,-2,2)
31.78 2.8161 50.0 (1,1,1)
31.78 2.8160 50.0 (1,1,-3)
31.78 2.8160 100.0 (3,-1,-1)
34.40 2.6072 2.3 (0,2,1)
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Energy Properties

Formation Energy/atom
-0.34583
eV/atom
Energy/atom
-6.47755
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9408
eV/atom
Volume/atom
24.43
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.2362
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.004820
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.632
Element Family
4d-TM
Solute Fraction
0.368
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8092
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7277
J/mol·K
Ω Parameter
0.4431
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.967%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3726
smaller = more stable mixing
VEC
5.263
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.016
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7366
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Y-rich Multi-Component
Matrix Element
Y · 0.632

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-600480
Reference Citation

The crystal structure and related material properties of Y12Ni6Pb were obtained from the Materials Project database (MP-ID: mp-600480, database version v2026.09.28).

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_Y12Ni6Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44789626
_cell_length_b   8.44789510
_cell_length_c   8.44790810
_cell_angle_alpha   109.46977249
_cell_angle_beta   109.47111119
_cell_angle_gamma   109.46990525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y12Ni6Pb
_chemical_formula_sum   'Y12 Ni6 Pb1'
_cell_volume   464.13014025
_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
  Y  Y0  1  0.81057368  0.50526193  0.69468850  1.0
  Y  Y1  1  0.69466886  0.18938873  0.88405929  1.0
  Y  Y2  1  0.18942344  0.88411424  0.69468961  1.0
  Y  Y3  1  0.30532930  0.18938917  0.49471918  1.0
  Y  Y4  1  0.69466663  0.81060744  0.50527433  1.0
  Y  Y5  1  0.49471381  0.30529160  0.18942008  1.0
  Y  Y6  1  0.81057379  0.11588574  0.30531181  1.0
  Y  Y7  1  0.88412898  0.69470700  0.18941954  1.0
  Y  Y8  1  0.11586946  0.30529193  0.81057664  1.0
  Y  Y9  1  0.30533151  0.81060824  0.11593941  1.0
  Y  Y10  1  0.50528541  0.69470810  0.81057647  1.0
  Y  Y11  1  0.18942462  0.49473634  0.30531062  1.0
  Ni  Ni12  1  0.61964365  0.11964170  0.50000350  1.0
  Ni  Ni13  1  0.50000283  0.61973484  0.11972790  1.0
  Ni  Ni14  1  0.50000436  0.38026742  0.88026218  1.0
  Ni  Ni15  1  0.38036184  0.88035976  0.50001250  1.0
  Ni  Ni16  1  0.11971336  0.50000277  0.61971728  1.0
  Ni  Ni17  1  0.88028731  0.50000631  0.38029135  1.0
  Pb  Pb18  1  -0.00000084  -0.00000127  -0.00000120  1.0
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