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La2Zn14Ru3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291703 · Space group: R-3m (#166)

Basic Information

Formula
La2Zn14Ru3
MP-ID
mp-3291703
Elements
3
Sites
19
Density
8.0102
g/cm³
Volume
310.28
ų
Cell a
6.8261
Å
Cell b
6.8261
Å
Cell c
6.8261
Å
α Angle
82.36
°
β Angle
97.64
°
γ Angle
97.64
°
Space Group
R-3m
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
13.18 6.7187 9.3 (1,0,0)
17.54 5.0569 3.2 (1,0,-1)
20.02 4.4345 1.0 (1,-1,-1)
23.82 3.7356 13.7 (1,1,1)
26.53 3.3593 1.0 (2,0,0)
28.27 3.1566 32.1 (2,0,-1)
29.20 3.0584 5.0 (2,-1,-1)
31.13 2.8728 1.2 (2,1,0)
33.30 2.6907 14.4 (2,1,-1)
34.57 2.5948 29.5 (2,1,1)
35.50 2.5285 10.2 (2,0,-2)
35.50 2.5285 5.1 (2,-2,0)
35.66 2.5177 2.1 (2,-1,-2)
40.13 2.2472 26.6 (2,0,2)
40.13 2.2472 53.3 (2,2,0)
40.27 2.2396 100.0 (3,0,0)
40.69 2.2172 43.7 (2,-2,-2)
40.95 2.2037 15.8 (3,0,-1)
41.09 2.1965 10.8 (1,-1,-3)
41.09 2.1965 21.6 (3,-1,-1)
42.42 2.1311 1.0 (2,1,2)
42.42 2.1311 2.1 (2,2,1)
45.24 2.0045 25.8 (3,1,-1)
45.24 2.0045 25.8 (1,3,1)
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Energy Properties

Formation Energy/atom
-0.27074
eV/atom
Energy/atom
-13.98188
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9819
eV/atom
Volume/atom
16.33
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
0.0009
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
Zn · 0.737
Element Family
3d-TM
Solute Fraction
0.263
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7534
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2641
J/mol·K
Ω Parameter
0.6032
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.332%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2807
smaller = more stable mixing
VEC
10.421
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.879
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6858
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.827
Family
Zn-based Alloy
Matrix Element
Zn · 0.737

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291703
Reference Citation

The crystal structure and related material properties of La2Zn14Ru3 were obtained from the Materials Project database (MP-ID: mp-3291703, 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_La2Zn14Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82611910
_cell_length_b   6.82611825
_cell_length_c   6.82611924
_cell_angle_alpha   82.35541302
_cell_angle_beta   97.64457907
_cell_angle_gamma   97.64458307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Zn14Ru3
_chemical_formula_sum   'La2 Zn14 Ru3'
_cell_volume   310.27953124
_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  0.66866043  0.33133857  0.33133957  1.0
  La  La1  1  0.33133957  0.66865943  0.66866043  1.0
  Zn  Zn2  1  0.28476205  0.28476205  0.00000000  1.0
  Zn  Zn3  1  0.71523695  0.71523695  1.00000000  1.0
  Zn  Zn4  1  0.89835196  0.10164704  0.10164804  1.0
  Zn  Zn5  1  0.34549780  0.65450320  0.15639649  1.0
  Zn  Zn6  1  0.28476205  0.00000000  0.28476205  1.0
  Zn  Zn7  1  0.00000000  0.71523795  0.28476205  1.0
  Zn  Zn8  1  0.15639649  0.34549680  0.34549680  1.0
  Zn  Zn9  1  0.65450320  0.84360351  0.34549680  1.0
  Zn  Zn10  1  0.34549780  0.15639649  0.65450220  1.0
  Zn  Zn11  1  0.84360451  0.65450320  0.65450220  1.0
  Zn  Zn12  1  0.71523695  1.00000000  0.71523695  1.0
  Zn  Zn13  1  1.00000000  0.28476305  0.71523795  1.0
  Zn  Zn14  1  0.65450320  0.34549680  0.84360351  1.0
  Zn  Zn15  1  0.10164704  0.89835196  0.89835296  1.0
  Ru  Ru16  1  0.50000000  0.00000000  0.99999900  1.0
  Ru  Ru17  1  0.00000100  0.50000000  0.00000000  1.0
  Ru  Ru18  1  0.00000000  0.99999900  0.49999900  1.0
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