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La9Th(Al2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3297121 · Space group: C2 (#5)

Basic Information

Formula
La9Th(Al2Ru3)2
MP-ID
mp-3297121
Elements
4
Sites
20
Density
7.4122
g/cm³
Volume
492.08
ų
Cell a
8.6172
Å
Cell b
8.6115
Å
Cell c
8.6115
Å
α Angle
109.29
°
β Angle
109.75
°
γ Angle
109.34
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.56 7.0458 2.2 (0,1,0)
12.59 7.0304 13.6 (1,0,0)
12.60 7.0278 22.0 (1,-1,0)
12.60 7.0235 1.1 (0,1,-1)
17.80 4.9827 21.7 (1,-1,-1)
17.81 4.9815 3.3 (1,1,-1)
17.90 4.9562 27.0 (1,-1,1)
21.86 4.0655 12.6 (2,0,-1)
21.86 4.0653 14.4 (2,-1,-1)
21.87 4.0639 10.7 (1,0,-2)
21.92 4.0551 4.8 (2,-1,0)
21.93 4.0524 6.6 (1,-2,1)
25.28 3.5229 49.6 (0,2,0)
25.34 3.5152 25.1 (2,0,0)
25.35 3.5139 11.9 (2,-2,0)
25.35 3.5139 11.9 (0,0,2)
25.36 3.5118 18.2 (0,2,-2)
28.32 3.1513 38.7 (1,-2,-1)
28.33 3.1507 100.0 (1,2,-1)
28.33 3.1499 22.2 (2,1,-1)
28.34 3.1497 93.4 (2,-2,-1)
28.35 3.1481 10.5 (1,2,-2)
28.45 3.1371 39.7 (2,-1,1)
28.46 3.1362 23.7 (2,-2,1)
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Energy Properties

Formation Energy/atom
-0.49853
eV/atom
Energy/atom
-26.53122
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.5312
eV/atom
Volume/atom
24.60
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.9936
μB
Mag. Ordering
NM
Mag. Sites
0
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
La · 0.450
Element Family
Lanthanide
Solute Fraction
0.550
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1922
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9119
J/mol·K
Ω Parameter
0.5201
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.096%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4708
smaller = more stable mixing
VEC
4.450
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.707
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8600
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297121
Reference Citation

The crystal structure and related material properties of La9Th(Al2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3297121, 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_La9Th(Al2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61719405
_cell_length_b   8.61153597
_cell_length_c   8.61153561
_cell_angle_alpha   109.29402483
_cell_angle_beta   109.75312173
_cell_angle_gamma   109.34019425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La9Th(Al2Ru3)2
_chemical_formula_sum   'La9 Th1 Al4 Ru6'
_cell_volume   492.08468722
_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  0.75000000  0.80883411  0.05883411  1.0
  La  La1  1  0.44241830  0.25139779  0.69167960  1.0
  La  La2  1  0.69119264  0.44301959  0.25046042  1.0
  La  La3  1  0.05758270  0.74926229  0.80898048  1.0
  La  La4  1  0.80880736  0.05926778  0.75182595  1.0
  La  La5  1  0.21395744  0.21200745  0.21215404  1.0
  La  La6  1  0.50305976  0.99902269  0.28974499  1.0
  La  La7  1  0.28604256  0.49819860  0.99805001  1.0
  La  La8  1  0.99694124  0.28668623  0.49596493  1.0
  Th  Th9  1  0.25000000  0.69248111  0.44248211  1.0
  Al  Al10  1  0.50050022  0.00295533  0.91225814  1.0
  Al  Al11  1  0.58759133  0.58927763  0.58662830  1.0
  Al  Al12  1  0.91240867  0.49903797  0.00168530  1.0
  Al  Al13  1  0.99950078  0.91175893  0.50245711  1.0
  Ru  Ru14  1  0.25000100  0.11874700  0.86874700  1.0
  Ru  Ru15  1  0.75000000  0.38533930  0.63533930  1.0
  Ru  Ru16  1  0.87314225  0.25315997  0.12177862  1.0
  Ru  Ru17  1  0.12567262  0.85490594  0.26168354  1.0
  Ru  Ru18  1  0.62685675  0.74863637  0.38001572  1.0
  Ru  Ru19  1  0.37432638  0.63600992  0.72923332  1.0
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