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La4Ni3Pb4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-602393 · Space group: R3 (#146)

Basic Information

Formula
La4Ni3Pb4
MP-ID
mp-602393
Elements
3
Sites
11
Density
8.7079
g/cm³
Volume
297.58
ų
Cell a
6.7172
Å
Cell b
6.7172
Å
Cell c
6.7172
Å
α Angle
96.08
°
β Angle
96.08
°
γ Angle
96.08
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
13.35 6.6324 4.7 (1,0,0)
17.76 4.9950 23.8 (1,0,-1)
20.02 4.4345 12.4 (1,1,0)
22.28 3.9900 1.1 (1,1,-1)
25.88 3.4430 45.1 (1,1,1)
28.63 3.1175 97.3 (2,0,-1)
31.01 2.8839 84.9 (2,-1,-1)
31.56 2.8348 69.6 (2,1,0)
31.56 2.8348 34.8 (2,0,1)
32.41 2.7628 100.0 (2,1,-1)
35.96 2.4975 2.4 (2,0,-2)
36.31 2.4744 12.0 (2,1,1)
38.52 2.3373 17.7 (2,1,-2)
38.52 2.3373 35.4 (2,-1,-2)
40.69 2.2172 3.5 (2,2,0)
40.82 2.2108 18.2 (0,0,3)
40.82 2.2108 36.3 (2,-1,2)
41.50 2.1761 28.5 (3,0,-1)
42.71 2.1170 9.4 (3,-1,-1)
44.72 2.0266 21.0 (3,1,0)
44.83 2.0216 33.5 (3,1,-1)
45.12 2.0093 9.1 (2,2,1)
45.46 1.9950 1.8 (2,2,-2)
46.60 1.9492 16.5 (3,0,-2)
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Energy Properties

Formation Energy/atom
-0.31865
eV/atom
Energy/atom
-5.04001
eV/atom
Energy above Hull
0.1541
eV/atom
Uncorrected Energy
-5.0400
eV/atom
Volume/atom
27.05
ų
c/a Ratio
1.0000

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
La · 0.364
Element Family
Lanthanide
Solute Fraction
0.636
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0901
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0628
J/mol·K
Ω Parameter
0.4934
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.912%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5316
smaller = more stable mixing
VEC
5.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.634
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9922
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.340
Family
La-rich Multi-Component
Matrix Element
La · 0.364

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-602393
Reference Citation

The crystal structure and related material properties of La4Ni3Pb4 were obtained from the Materials Project database (MP-ID: mp-602393, 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_La4Ni3Pb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71722847
_cell_length_b   6.71722847
_cell_length_c   6.71722874
_cell_angle_alpha   96.08076155
_cell_angle_beta   96.08076155
_cell_angle_gamma   96.08075887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Ni3Pb4
_chemical_formula_sum   'La4 Ni3 Pb4'
_cell_volume   297.57721404
_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
  La  La0  1  0.43232400  0.17277000  0.67107400  1.0
  La  La1  1  0.67107400  0.43232400  0.17277000  1.0
  La  La2  1  0.86840300  0.86840300  0.86840300  1.0
  La  La3  1  0.17277000  0.67107400  0.43232400  1.0
  Ni  Ni4  1  0.45995700  0.62506000  0.74711900  1.0
  Ni  Ni5  1  0.62506000  0.74711900  0.45995700  1.0
  Ni  Ni6  1  0.74711900  0.45995700  0.62506000  1.0
  Pb  Pb7  1  0.86903500  0.09068900  0.45468100  1.0
  Pb  Pb8  1  0.20692100  0.20692100  0.20692100  1.0
  Pb  Pb9  1  0.09068900  0.45468100  0.86903500  1.0
  Pb  Pb10  1  0.45468100  0.86903500  0.09068900  1.0
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