Lu2Si5Ru3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-669402 · Space group: P4/mnc (#128)
Basic Information
Formula
Lu2Si5Ru3
MP-ID
mp-669402
Elements
3
Sites
40
Density
8.4649
g/cm³
Volume
622.69
ų
Cell a
10.6248
Å
Cell b
10.6248
Å
Cell c
5.5161
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mnc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.67 | 4.7516 | 17.4 | (2,1,0) |
| 23.69 | 3.7565 | 6.6 | (2,2,0) |
| 24.73 | 3.6001 | 25.0 | (2,1,1) |
| 26.53 | 3.3599 | 36.9 | (3,1,0) |
| 29.98 | 2.9802 | 10.3 | (3,0,1) |
| 30.33 | 2.9468 | 11.4 | (3,2,0) |
| 31.17 | 2.8695 | 100.0 | (3,1,1) |
| 32.46 | 2.7580 | 30.7 | (0,0,2) |
| 33.74 | 2.6562 | 1.1 | (4,0,0) |
| 34.51 | 2.5992 | 9.3 | (3,2,1) |
| 34.65 | 2.5891 | 18.6 | (1,1,2) |
| 34.82 | 2.5769 | 27.5 | (4,1,0) |
| 36.71 | 2.4478 | 15.8 | (2,0,2) |
| 37.71 | 2.3853 | 25.5 | (2,1,2) |
| 37.87 | 2.3758 | 38.1 | (4,2,0) |
| 38.56 | 2.3347 | 72.5 | (4,1,1) |
| 40.58 | 2.2232 | 59.1 | (2,2,2) |
| 41.38 | 2.1820 | 13.6 | (4,2,1) |
| 42.40 | 2.1318 | 4.3 | (3,1,2) |
| 42.54 | 2.1250 | 9.1 | (4,3,0) |
| 43.43 | 2.0837 | 5.2 | (5,1,0) |
| 45.02 | 2.0137 | 9.8 | (3,2,2) |
| 45.76 | 1.9829 | 9.8 | (5,0,1) |
| 46.00 | 1.9730 | 8.2 | (5,2,0) |
Energy Properties
Formation Energy/atom
-0.82795
eV/atom
Energy/atom
-7.22727
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4972
eV/atom
Volume/atom
15.57
ų
c/a Ratio
0.5192
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
5.7141
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.397%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3242
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.480
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669402
Reference Citation
The crystal structure and related material properties of Lu2Si5Ru3 were obtained from the Materials Project database (MP-ID: mp-669402, 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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Lu2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62483879
_cell_length_b 10.62483879
_cell_length_c 5.51605313
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Si5Ru3
_chemical_formula_sum 'Lu8 Si20 Ru12'
_cell_volume 622.69178911
_cell_formula_units_Z 4
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 0.92810643 0.23700724 0.00000000 1.0
Lu Lu1 1 0.73700724 0.42810643 0.50000000 1.0
Lu Lu2 1 0.76299276 0.92810643 0.00000000 1.0
Lu Lu3 1 0.42810643 0.26299276 0.50000000 1.0
Lu Lu4 1 0.23700724 0.07189357 0.00000000 1.0
Lu Lu5 1 0.57189357 0.73700724 0.50000000 1.0
Lu Lu6 1 0.26299276 0.57189357 0.50000000 1.0
Lu Lu7 1 0.07189357 0.76299276 0.00000000 1.0
Si Si8 1 0.67402387 0.17402387 0.75000000 1.0
Si Si9 1 0.17402387 0.32597613 0.25000000 1.0
Si Si10 1 0.32597613 0.82597613 0.25000000 1.0
Si Si11 1 0.81942244 0.47485824 0.00000000 1.0
Si Si12 1 0.31942244 0.02514176 0.50000000 1.0
Si Si13 1 0.50000000 0.50000000 0.74400625 1.0
Si Si14 1 0.52514176 0.81942244 0.00000000 1.0
Si Si15 1 0.50000000 0.50000000 0.25599375 1.0
Si Si16 1 0.68057756 0.97485824 0.50000000 1.0
Si Si17 1 0.17402387 0.32597613 0.75000000 1.0
Si Si18 1 0.97485824 0.31942244 0.50000000 1.0
Si Si19 1 0.18057756 0.52514176 0.00000000 1.0
Si Si20 1 0.47485824 0.18057756 0.00000000 1.0
Si Si21 1 -0.00000000 -0.00000000 0.24400625 1.0
Si Si22 1 0.82597613 0.67402387 0.25000000 1.0
Si Si23 1 0.02514176 0.68057756 0.50000000 1.0
Si Si24 1 0.82597613 0.67402387 0.75000000 1.0
Si Si25 1 -0.00000000 -0.00000000 0.75599375 1.0
Si Si26 1 0.32597613 0.82597613 0.75000000 1.0
Si Si27 1 0.67402387 0.17402387 0.25000000 1.0
Ru Ru28 1 0.62534532 0.35639741 0.00000000 1.0
Ru Ru29 1 0.12534532 0.14360259 0.50000000 1.0
Ru Ru30 1 0.85639741 0.12534532 0.50000000 1.0
Ru Ru31 1 0.37465468 0.64360259 0.00000000 1.0
Ru Ru32 1 0.50000000 -0.00000000 0.75000000 1.0
Ru Ru33 1 0.64360259 0.62534532 0.00000000 1.0
Ru Ru34 1 0.50000000 -0.00000000 0.25000000 1.0
Ru Ru35 1 0.35639741 0.37465468 0.00000000 1.0
Ru Ru36 1 0.87465468 0.85639741 0.50000000 1.0
Ru Ru37 1 -0.00000000 0.50000000 0.75000000 1.0
Ru Ru38 1 0.14360259 0.87465468 0.50000000 1.0
Ru Ru39 1 -0.00000000 0.50000000 0.25000000 1.0
