Basic Information
Formula
Lu4Tc3Ru5
MP-ID
mp-3295665
Elements
3
Sites
12
Density
12.0343
g/cm³
Volume
206.87
ų
Cell a
5.1712
Å
Cell b
5.1618
Å
Cell c
8.9435
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.94
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 28.19 | 3.1653 | 2.3 | (1,0,-1,2) |
| 28.22 | 3.1624 | 4.4 | (1,-1,0,2) |
| 34.69 | 2.5856 | 24.3 | (1,1,-2,0) |
| 34.69 | 2.5856 | 24.3 | (2,-1,-1,0) |
| 34.76 | 2.5809 | 23.8 | (1,-2,1,0) |
| 36.19 | 2.4821 | 50.3 | (1,0,-1,3) |
| 36.21 | 2.4807 | 100.0 | (1,-1,0,3) |
| 40.25 | 2.2406 | 7.3 | (2,0,-2,0) |
| 40.29 | 2.2384 | 49.6 | (1,1,-2,2) |
| 40.29 | 2.2384 | 49.6 | (2,-1,-1,2) |
| 40.33 | 2.2365 | 6.4 | (0,2,-2,0) |
| 40.33 | 2.2365 | 6.4 | (2,-2,0,0) |
| 40.34 | 2.2359 | 18.9 | (0,0,0,4) |
| 40.35 | 2.2353 | 50.3 | (1,-2,1,2) |
| 41.55 | 2.1734 | 34.2 | (2,0,-2,1) |
| 41.63 | 2.1697 | 35.4 | (0,2,-2,1) |
| 41.63 | 2.1697 | 35.4 | (2,-2,0,1) |
| 45.27 | 2.0032 | 3.6 | (2,0,-2,2) |
| 45.33 | 2.0007 | 4.5 | (1,0,-1,4) |
| 45.34 | 2.0003 | 3.2 | (0,2,-2,2) |
| 45.34 | 2.0003 | 3.2 | (2,-2,0,2) |
| 45.35 | 1.9999 | 9.3 | (1,-1,0,4) |
| 55.30 | 1.6612 | 3.1 | (1,0,-1,5) |
| 55.31 | 1.6608 | 6.3 | (1,-1,0,5) |
Energy Properties
Formation Energy/atom
-0.41534
eV/atom
Energy/atom
-30.19336
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.1934
eV/atom
Volume/atom
17.24
ų
c/a Ratio
1.7295
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0035
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.417
Element Family
4d-TM
Solute Fraction
0.583
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0776
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9588
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.950%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4032
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9808
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295665
Reference Citation
The crystal structure and related material properties of Lu4Tc3Ru5 were obtained from the Materials Project database (MP-ID: mp-3295665, 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_Lu4Tc3Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17120517
_cell_length_b 5.16184263
_cell_length_c 8.94344836
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.94011307
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Tc3Ru5
_chemical_formula_sum 'Lu4 Tc3 Ru5'
_cell_volume 206.86829141
_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 0.33776700 0.66888400 0.43349728 1.0
Lu Lu1 1 0.67027289 0.33513644 0.56472435 1.0
Lu Lu2 1 0.67027289 0.33513644 0.93527565 1.0
Lu Lu3 1 0.33776700 0.66888400 0.06650272 1.0
Tc Tc4 1 0.16327607 0.33537203 0.75000000 1.0
Tc Tc5 1 0.16327607 0.82790604 0.75000000 1.0
Tc Tc6 1 0.32579936 0.16289868 0.25000000 1.0
Ru Ru7 1 0.81695322 0.64934559 0.25000000 1.0
Ru Ru8 1 0.64683169 0.82341585 0.75000000 1.0
Ru Ru9 1 0.02541529 0.01270765 0.00172708 1.0
Ru Ru10 1 0.81695322 0.16760663 0.25000000 1.0
Ru Ru11 1 0.02541529 0.01270765 0.49827292 1.0
