Lu2TcB6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293131 · Space group: Pbam (#55)
Basic Information
Formula
Lu2TcB6
MP-ID
mp-3293131
Elements
3
Sites
36
Density
9.2072
g/cm³
Volume
369.94
ų
Cell a
3.6033
Å
Cell b
9.0327
Å
Cell c
11.3660
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.52 | 7.0715 | 1.4 | (0,1,1) |
| 21.17 | 4.1971 | 6.2 | (0,2,1) |
| 24.71 | 3.6033 | 100.0 | (1,0,0) |
| 25.19 | 3.5358 | 2.5 | (0,2,2) |
| 25.50 | 3.4938 | 3.9 | (0,1,3) |
| 30.72 | 2.9105 | 38.9 | (0,3,1) |
| 30.80 | 2.9026 | 36.7 | (0,2,3) |
| 31.48 | 2.8415 | 26.0 | (0,0,4) |
| 32.76 | 2.7340 | 6.2 | (1,2,1) |
| 33.05 | 2.7105 | 25.7 | (0,1,4) |
| 33.69 | 2.6606 | 25.5 | (0,3,2) |
| 35.57 | 2.5237 | 2.6 | (1,2,2) |
| 35.80 | 2.5083 | 4.1 | (1,1,3) |
| 37.39 | 2.4051 | 1.9 | (0,2,4) |
| 38.18 | 2.3572 | 9.1 | (0,3,3) |
| 39.81 | 2.2642 | 46.7 | (1,3,1) |
| 39.88 | 2.2604 | 44.6 | (1,2,3) |
| 39.92 | 2.2582 | 2.4 | (0,4,0) |
| 40.43 | 2.2312 | 32.0 | (1,0,4) |
| 40.74 | 2.2149 | 1.5 | (0,4,1) |
| 40.94 | 2.2045 | 1.6 | (0,1,5) |
| 41.70 | 2.1661 | 33.1 | (1,1,4) |
| 42.22 | 2.1403 | 33.0 | (1,3,2) |
| 45.33 | 2.0004 | 2.6 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.79245
eV/atom
Energy/atom
-17.03718
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.0372
eV/atom
Volume/atom
10.28
ų
c/a Ratio
3.1543
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0114
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.166%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3148
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.552
Family
Interstitial Alloy
Matrix Element
B · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293131
Reference Citation
The crystal structure and related material properties of Lu2TcB6 were obtained from the Materials Project database (MP-ID: mp-3293131, 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_Lu2TcB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60332972
_cell_length_b 9.03267740
_cell_length_c 11.36598725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2TcB6
_chemical_formula_sum 'Lu8 Tc4 B24'
_cell_volume 369.93691248
_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 0.00000000 0.82378868 0.08566762 1.0
Lu Lu1 1 0.00000000 0.17621132 0.91433238 1.0
Lu Lu2 1 0.00000000 0.32378868 0.41433238 1.0
Lu Lu3 1 0.00000000 0.67621132 0.58566762 1.0
Lu Lu4 1 0.00000000 0.44266172 0.13109719 1.0
Lu Lu5 1 0.00000000 0.55733828 0.86890281 1.0
Lu Lu6 1 0.00000000 0.94266172 0.36890281 1.0
Lu Lu7 1 0.00000000 0.05733828 0.63109719 1.0
Tc Tc8 1 0.00000000 0.13903851 0.17980410 1.0
Tc Tc9 1 0.00000000 0.86096149 0.82019590 1.0
Tc Tc10 1 0.00000000 0.63903851 0.32019590 1.0
Tc Tc11 1 0.00000000 0.36096149 0.67980410 1.0
B B12 1 0.50000000 0.05331331 0.06640840 1.0
B B13 1 0.50000000 0.94668669 0.93359160 1.0
B B14 1 0.50000000 0.55331331 0.43359160 1.0
B B15 1 0.50000000 0.44668669 0.56640840 1.0
B B16 1 0.50000000 0.25065424 0.08048280 1.0
B B17 1 0.50000000 0.74934576 0.91951720 1.0
B B18 1 0.50000000 0.75065424 0.41951720 1.0
B B19 1 0.50000000 0.24934576 0.58048280 1.0
B B20 1 0.50000000 0.29304976 0.23594212 1.0
B B21 1 0.50000000 0.70695024 0.76405788 1.0
B B22 1 0.50000000 0.79304976 0.26405788 1.0
B B23 1 0.50000000 0.20695024 0.73594212 1.0
B B24 1 0.50000000 0.13051575 0.31579847 1.0
B B25 1 0.50000000 0.86948425 0.68420153 1.0
B B26 1 0.50000000 0.63051575 0.18420153 1.0
B B27 1 0.50000000 0.36948425 0.81579847 1.0
B B28 1 0.50000000 0.48106567 0.28838948 1.0
B B29 1 0.50000000 0.51893433 0.71161052 1.0
B B30 1 0.50000000 0.98106567 0.21161052 1.0
B B31 1 0.50000000 0.01893433 0.78838948 1.0
B B32 1 0.50000000 0.09891715 0.47249569 1.0
B B33 1 0.50000000 0.90108285 0.52750431 1.0
B B34 1 0.50000000 0.59891715 0.02750431 1.0
B B35 1 0.50000000 0.40108285 0.97249569 1.0
