Tm6Nb3Al13Ru7
High-Entropy Materials HEAMP-ID: mp-3294883 · Space group: R3m (#160)
Basic Information
Formula
Tm6Nb3Al13Ru7
MP-ID
mp-3294883
Elements
4
Sites
29
Density
7.7385
g/cm³
Volume
504.39
ų
Cell a
8.9525
Å
Cell b
8.9525
Å
Cell c
8.9525
Å
α Angle
59.74
°
β Angle
59.74
°
γ Angle
59.74
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 12.08 | 7.3239 | 6.6 | (1,1,1) |
| 12.15 | 7.2859 | 1.7 | (1,0,0) |
| 14.02 | 6.3179 | 20.8 | (1,1,0) |
| 19.83 | 4.4762 | 11.5 | (2,1,1) |
| 19.91 | 4.4588 | 33.9 | (1,0,-1) |
| 23.29 | 3.8193 | 2.3 | (2,2,1) |
| 23.36 | 3.8085 | 4.3 | (2,1,0) |
| 23.39 | 3.8031 | 5.0 | (1,1,-1) |
| 24.31 | 3.6619 | 3.1 | (2,2,2) |
| 24.43 | 3.6429 | 8.2 | (2,0,0) |
| 24.43 | 3.6429 | 4.1 | (0,2,0) |
| 28.25 | 3.1590 | 40.7 | (2,2,0) |
| 28.25 | 3.1590 | 81.4 | (2,0,2) |
| 30.75 | 2.9078 | 22.6 | (3,2,2) |
| 30.83 | 2.9007 | 24.3 | (3,1,1) |
| 30.83 | 2.9007 | 12.2 | (1,3,1) |
| 30.90 | 2.8935 | 13.5 | (2,0,-1) |
| 30.90 | 2.8935 | 26.9 | (2,-1,0) |
| 31.62 | 2.8299 | 1.9 | (3,2,1) |
| 31.62 | 2.8299 | 1.9 | (2,1,3) |
| 31.72 | 2.8211 | 3.6 | (2,1,-1) |
| 34.67 | 2.5877 | 24.1 | (3,3,2) |
| 34.81 | 2.5776 | 5.2 | (3,1,0) |
| 34.81 | 2.5776 | 25.9 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.70040
eV/atom
Energy/atom
-19.68031
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6803
eV/atom
Volume/atom
17.39
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
0.0004
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
Al · 0.448
Element Family
PostTransition-Noble
Solute Fraction
0.552
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5042
J/mol·K
Ω Parameter
1.6327
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.800%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3261
smaller = more stable mixing
VEC
6.483
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.991
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9114
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294883
Reference Citation
The crystal structure and related material properties of Tm6Nb3Al13Ru7 were obtained from the Materials Project database (MP-ID: mp-3294883, 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
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Raw CIF Data
# generated using pymatgen
data_Tm6Nb3Al13Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95248360
_cell_length_b 8.95248225
_cell_length_c 8.95248248
_cell_angle_alpha 59.74230492
_cell_angle_beta 59.74231180
_cell_angle_gamma 59.74229875
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm6Nb3Al13Ru7
_chemical_formula_sum 'Tm6 Nb3 Al13 Ru7'
_cell_volume 504.39007800
_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
Tm Tm0 1 0.70867557 0.70867557 0.28549284 1.0
Tm Tm1 1 0.29310363 0.70860716 0.29310363 1.0
Tm Tm2 1 0.70860716 0.29310363 0.29310363 1.0
Tm Tm3 1 0.29310363 0.29310363 0.70860716 1.0
Tm Tm4 1 0.70867557 0.28549284 0.70867557 1.0
Tm Tm5 1 0.28549284 0.70867557 0.70867557 1.0
Nb Nb6 1 0.87802932 0.87802932 0.36047328 1.0
Nb Nb7 1 0.87802932 0.36047328 0.87802932 1.0
Nb Nb8 1 0.36047328 0.87802932 0.87802932 1.0
Al Al9 1 0.88163773 0.88163773 0.88163773 1.0
Al Al10 1 0.12032212 0.12032212 0.63862166 1.0
Al Al11 1 0.12032212 0.63862166 0.12032212 1.0
Al Al12 1 0.63862166 0.12032212 0.12032212 1.0
Al Al13 1 0.12112735 0.12112735 0.12112735 1.0
Al Al14 1 0.67175154 0.67175154 0.99142999 1.0
Al Al15 1 0.67175154 0.99142999 0.67175154 1.0
Al Al16 1 0.99142999 0.67175154 0.67175154 1.0
Al Al17 1 0.66756368 0.66756368 0.66756368 1.0
Al Al18 1 0.33086924 0.33086924 0.00996453 1.0
Al Al19 1 0.33086924 0.00996453 0.33086924 1.0
Al Al20 1 0.00996453 0.33086924 0.33086924 1.0
Al Al21 1 0.33111262 0.33111262 0.33111262 1.0
Ru Ru22 1 0.00194262 0.00194262 0.00194262 1.0
Ru Ru23 1 0.99869417 0.99869417 0.49748209 1.0
Ru Ru24 1 0.50298031 0.99569365 0.50298031 1.0
Ru Ru25 1 0.99569365 0.50298031 0.50298031 1.0
Ru Ru26 1 0.50298031 0.50298031 0.99569365 1.0
Ru Ru27 1 0.99869417 0.49748209 0.99869417 1.0
Ru Ru28 1 0.49748209 0.99869417 0.99869417 1.0
