LiTm9Cd3Ru
High-Entropy Materials HEAMP-ID: mp-3292892 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiTm9Cd3Ru
MP-ID
mp-3292892
Elements
4
Sites
28
Density
9.1893
g/cm³
Volume
710.40
ų
Cell a
9.2749
Å
Cell b
9.2742
Å
Cell c
9.5366
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.02 | 8.0322 | 13.6 | (1,0,-1,0) |
| 11.02 | 8.0321 | 13.6 | (1,-1,0,0) |
| 11.02 | 8.0316 | 13.5 | (0,1,-1,0) |
| 14.42 | 6.1435 | 3.3 | (1,0,-1,1) |
| 14.42 | 6.1434 | 3.3 | (1,-1,0,1) |
| 14.42 | 6.1432 | 3.3 | (0,1,-1,1) |
| 18.61 | 4.7683 | 10.6 | (0,0,0,2) |
| 19.14 | 4.6375 | 1.7 | (2,-1,-1,0) |
| 19.14 | 4.6372 | 1.7 | (1,1,-2,0) |
| 19.14 | 4.6371 | 1.7 | (1,-2,1,0) |
| 22.13 | 4.0161 | 3.3 | (2,0,-2,0) |
| 22.13 | 4.0160 | 3.3 | (2,-2,0,0) |
| 22.14 | 4.0158 | 3.2 | (0,2,-2,0) |
| 26.82 | 3.3245 | 4.3 | (2,-1,-1,2) |
| 26.82 | 3.3244 | 4.3 | (1,1,-2,2) |
| 26.82 | 3.3243 | 4.3 | (1,-2,1,2) |
| 29.07 | 3.0717 | 51.7 | (2,0,-2,2) |
| 29.07 | 3.0717 | 51.7 | (2,-2,0,2) |
| 29.07 | 3.0716 | 51.7 | (0,2,-2,2) |
| 29.42 | 3.0359 | 6.2 | (3,-1,-2,0) |
| 29.42 | 3.0359 | 6.2 | (3,-2,-1,0) |
| 29.42 | 3.0358 | 6.2 | (2,1,-3,0) |
| 29.42 | 3.0357 | 6.2 | (2,-3,1,0) |
| 29.42 | 3.0357 | 6.2 | (1,2,-3,0) |
Energy Properties
Formation Energy/atom
-0.32110
eV/atom
Energy/atom
-29.19364
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.1936
eV/atom
Volume/atom
25.37
ų
c/a Ratio
1.0282
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4602
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.002060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.643
Element Family
Lanthanide
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9911
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2403
J/mol·K
Ω Parameter
4.0785
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.272%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3012
smaller = more stable mixing
VEC
11.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.060
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7150
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292892
Reference Citation
The crystal structure and related material properties of LiTm9Cd3Ru were obtained from the Materials Project database (MP-ID: mp-3292892, 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_LiTm9Cd3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27491283
_cell_length_b 9.27418938
_cell_length_c 9.53657758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00140795
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm9Cd3Ru
_chemical_formula_sum 'Li2 Tm18 Cd6 Ru2'
_cell_volume 710.39977130
_cell_formula_units_Z 2
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
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm2 1 0.20799639 0.79202609 0.44079307 1.0
Tm Tm3 1 0.20799395 0.41598261 0.44078678 1.0
Tm Tm4 1 0.58403578 0.79202718 0.44079544 1.0
Tm Tm5 1 0.79200361 0.20797391 0.55920693 1.0
Tm Tm6 1 0.79200605 0.58401739 0.55921322 1.0
Tm Tm7 1 0.41596422 0.20797282 0.55920456 1.0
Tm Tm8 1 0.79200361 0.20797391 0.94079307 1.0
Tm Tm9 1 0.79200605 0.58401739 0.94078678 1.0
Tm Tm10 1 0.41596422 0.20797282 0.94079544 1.0
Tm Tm11 1 0.20799639 0.79202609 0.05920693 1.0
Tm Tm12 1 0.20799395 0.41598261 0.05921322 1.0
Tm Tm13 1 0.58403578 0.79202718 0.05920456 1.0
Tm Tm14 1 0.54178403 0.45822094 0.25000000 1.0
Tm Tm15 1 0.54177928 0.08355805 0.25000000 1.0
Tm Tm16 1 0.91643458 0.45821790 0.25000000 1.0
Tm Tm17 1 0.45821597 0.54177906 0.75000000 1.0
Tm Tm18 1 0.45822072 0.91644195 0.75000000 1.0
Tm Tm19 1 0.08356542 0.54178210 0.75000000 1.0
Cd Cd20 1 0.89217691 0.10779938 0.25000000 1.0
Cd Cd21 1 0.89219623 0.78440427 0.25000000 1.0
Cd Cd22 1 0.21562863 0.10781000 0.25000000 1.0
Cd Cd23 1 0.10782309 0.89220062 0.75000000 1.0
Cd Cd24 1 0.10780377 0.21559573 0.75000000 1.0
Cd Cd25 1 0.78437137 0.89219000 0.75000000 1.0
Ru Ru26 1 0.33334157 0.66668153 0.25000000 1.0
Ru Ru27 1 0.66665843 0.33331847 0.75000000 1.0
