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LiLa7NdPt6

High-Entropy Materials HEA

MP-ID: mp-3291805 · Space group: R3 (#146)

Basic Information

Formula
LiLa7NdPt6
MP-ID
mp-3291805
Elements
4
Sites
15
Density
9.2757
g/cm³
Volume
410.68
ų
Cell a
7.8654
Å
Cell b
7.8654
Å
Cell c
7.8654
Å
α Angle
69.25
°
β Angle
69.25
°
γ Angle
69.25
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
12.47 7.0989 3.7 (0,1,0)
12.47 7.0989 7.3 (1,0,0)
14.92 5.9358 10.4 (1,1,1)
15.17 5.8417 10.1 (1,1,0)
19.87 4.4691 51.1 (1,0,-1)
23.05 3.8591 2.0 (2,1,1)
23.05 3.8591 1.0 (1,1,2)
23.52 3.7820 1.7 (1,-1,1)
24.94 3.5703 20.5 (2,1,0)
27.57 3.2355 6.5 (2,2,1)
30.11 2.9679 39.9 (2,2,2)
30.61 2.9208 1.6 (2,2,0)
30.98 2.8870 27.9 (2,0,-1)
32.21 2.7795 32.6 (2,1,-1)
32.21 2.7795 21.8 (2,-1,1)
34.21 2.6207 3.5 (3,1,1)
34.77 2.5802 97.4 (2,-1,-1)
36.34 2.4724 100.0 (3,2,1)
36.76 2.4450 12.2 (3,1,0)
36.76 2.4450 15.5 (3,0,1)
38.03 2.3663 6.7 (2,2,-1)
39.88 2.2607 9.9 (3,2,0)
40.36 2.2345 2.0 (2,0,-2)
42.41 2.1314 14.9 (2,1,-2)
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Energy Properties

Formation Energy/atom
-1.08193
eV/atom
Energy/atom
-37.67823
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.6782
eV/atom
Volume/atom
27.38
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
0.8270
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.467
Element Family
Lanthanide
Solute Fraction
0.533
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0833
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0062
J/mol·K
Ω Parameter
0.2089
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.780%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5833
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-64.235
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7814
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291805
Reference Citation

The crystal structure and related material properties of LiLa7NdPt6 were obtained from the Materials Project database (MP-ID: mp-3291805, 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_LiLa7NdPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86535329
_cell_length_b   7.86535341
_cell_length_c   7.86535280
_cell_angle_alpha   69.24878445
_cell_angle_beta   69.24878508
_cell_angle_gamma   69.24878022
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa7NdPt6
_chemical_formula_sum   'Li1 La7 Nd1 Pt6'
_cell_volume   410.67769090
_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
  Li  Li0  1  0.99992548  0.99992548  0.99992548  1.0
  La  La1  1  0.18440435  0.18440435  0.18440435  1.0
  La  La2  1  0.31357197  0.61500534  0.86314737  1.0
  La  La3  1  0.86314737  0.31357197  0.61500534  1.0
  La  La4  1  0.61500534  0.86314737  0.31357197  1.0
  La  La5  1  0.68546541  0.38771644  0.13524517  1.0
  La  La6  1  0.13524517  0.68546541  0.38771644  1.0
  La  La7  1  0.38771644  0.13524517  0.68546541  1.0
  Nd  Nd8  1  0.81669576  0.81669576  0.81669576  1.0
  Pt  Pt9  1  0.18411020  0.95008150  0.57561112  1.0
  Pt  Pt10  1  0.57561112  0.18411020  0.95008150  1.0
  Pt  Pt11  1  0.95008150  0.57561112  0.18411020  1.0
  Pt  Pt12  1  0.81510827  0.04846840  0.42544220  1.0
  Pt  Pt13  1  0.42544220  0.81510827  0.04846840  1.0
  Pt  Pt14  1  0.04846840  0.42544220  0.81510827  1.0
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