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Lu15Th(InRu)4

High-Entropy Materials HEA

MP-ID: mp-3291172 · Space group: R3m (#160)

Basic Information

Formula
Lu15Th(InRu)4
MP-ID
mp-3291172
Elements
4
Sites
24
Density
10.4551
g/cm³
Volume
590.85
ų
Cell a
9.3789
Å
Cell b
9.3789
Å
Cell c
9.3789
Å
α Angle
60.57
°
β Angle
60.57
°
γ Angle
60.57
°
Space Group
R3m
Point Group
3m
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
11.47 7.7123 9.4 (1,0,0)
11.61 7.6247 3.3 (1,1,1)
13.29 6.6599 2.2 (1,1,0)
18.76 4.7297 1.0 (1,0,-1)
18.93 4.6891 2.5 (2,1,1)
22.12 4.0192 2.4 (2,1,0)
22.26 3.9942 1.3 (2,2,1)
26.77 3.3299 2.5 (2,2,0)
26.77 3.3299 1.3 (2,0,2)
29.10 3.0683 37.1 (1,0,-2)
29.10 3.0683 18.6 (2,0,-1)
29.27 3.0516 19.0 (1,3,1)
29.27 3.0516 9.5 (3,1,1)
29.43 3.0352 19.4 (3,2,2)
30.11 2.9682 2.5 (2,3,1)
30.11 2.9682 1.3 (3,2,1)
32.80 2.7307 40.9 (2,-1,-1)
32.89 2.7228 30.5 (1,3,0)
32.89 2.7228 61.1 (3,1,0)
33.19 2.6996 34.9 (3,3,2)
33.19 2.6996 17.4 (3,2,3)
34.90 2.5708 100.0 (0,3,0)
34.90 2.5708 18.4 (3,0,0)
34.99 2.5642 88.4 (2,3,0)
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Energy Properties

Formation Energy/atom
-0.50107
eV/atom
Energy/atom
-35.36299
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.3630
eV/atom
Volume/atom
24.62
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
0.0487
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0234
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5087
J/mol·K
Ω Parameter
7.3991
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.050%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3596
smaller = more stable mixing
VEC
3.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.067
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7382
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291172
Reference Citation

The crystal structure and related material properties of Lu15Th(InRu)4 were obtained from the Materials Project database (MP-ID: mp-3291172, 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_Lu15Th(InRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37885350
_cell_length_b   9.37885551
_cell_length_c   9.37885487
_cell_angle_alpha   60.56846637
_cell_angle_beta   60.56846753
_cell_angle_gamma   60.56846348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu15Th(InRu)4
_chemical_formula_sum   'Lu15 Th1 In4 Ru4'
_cell_volume   590.84818494
_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
  Lu  Lu0  1  0.60232394  0.60232394  0.19499632  1.0
  Lu  Lu1  1  0.60232394  0.19499632  0.60232394  1.0
  Lu  Lu2  1  0.19499632  0.60232394  0.60232394  1.0
  Lu  Lu3  1  0.06175259  0.44037637  0.44037637  1.0
  Lu  Lu4  1  0.44426931  0.05849847  0.05849847  1.0
  Lu  Lu5  1  0.44037637  0.06175259  0.44037637  1.0
  Lu  Lu6  1  0.05849847  0.44426931  0.05849847  1.0
  Lu  Lu7  1  0.44037637  0.44037637  0.06175259  1.0
  Lu  Lu8  1  0.05849847  0.05849847  0.44426931  1.0
  Lu  Lu9  1  0.18818129  0.81349059  0.81349059  1.0
  Lu  Lu10  1  0.80785870  0.19528291  0.19528291  1.0
  Lu  Lu11  1  0.81349059  0.18818129  0.81349059  1.0
  Lu  Lu12  1  0.19528291  0.80785870  0.19528291  1.0
  Lu  Lu13  1  0.81349059  0.81349059  0.18818129  1.0
  Lu  Lu14  1  0.19528291  0.19528291  0.80785870  1.0
  Th  Th15  1  0.59198568  0.59198568  0.59198568  1.0
  In  In16  1  0.83340723  0.83340723  0.83340723  1.0
  In  In17  1  0.83359223  0.83359223  0.49831222  1.0
  In  In18  1  0.83359223  0.49831222  0.83359223  1.0
  In  In19  1  0.49831222  0.83359223  0.83359223  1.0
  Ru  Ru20  1  0.39222573  0.39222573  0.39222573  1.0
  Ru  Ru21  1  0.38555653  0.38555653  0.82877286  1.0
  Ru  Ru22  1  0.38555653  0.82877286  0.38555653  1.0
  Ru  Ru23  1  0.82877286  0.38555653  0.38555653  1.0
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