Lu8Al9Si7Tc12
High-Entropy Materials HEAMP-ID: mp-3292115 · Space group: P1 (#1)
Basic Information
Formula
Lu8Al9Si7Tc12
MP-ID
mp-3292115
Elements
4
Sites
36
Density
8.5244
g/cm³
Volume
587.35
ų
Cell a
6.7608
Å
Cell b
6.8063
Å
Cell c
12.7641
Å
α Angle
89.95
°
β Angle
89.99
°
γ Angle
89.94
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 13.88 | 6.3821 | 1.1 | (0,0,2) |
| 14.74 | 6.0079 | 15.1 | (0,1,1) |
| 14.76 | 6.0036 | 18.9 | (0,1,-1) |
| 14.83 | 5.9740 | 1.2 | (1,0,-1) |
| 18.49 | 4.7992 | 5.9 | (1,1,0) |
| 18.51 | 4.7940 | 7.6 | (1,-1,0) |
| 23.18 | 3.8371 | 10.9 | (1,1,2) |
| 23.20 | 3.8343 | 13.5 | (1,1,-2) |
| 23.20 | 3.8339 | 12.8 | (1,-1,-2) |
| 23.21 | 3.8322 | 11.2 | (1,-1,2) |
| 24.67 | 3.6092 | 34.9 | (0,1,3) |
| 24.69 | 3.6064 | 32.3 | (0,1,-3) |
| 26.19 | 3.4031 | 8.9 | (0,2,0) |
| 26.37 | 3.3804 | 26.3 | (2,0,0) |
| 27.96 | 3.1910 | 86.2 | (0,0,4) |
| 28.02 | 3.1849 | 18.2 | (1,1,3) |
| 28.03 | 3.1829 | 16.5 | (1,-1,-3) |
| 28.04 | 3.1825 | 17.2 | (1,1,-3) |
| 28.05 | 3.1815 | 18.6 | (1,-1,3) |
| 29.37 | 3.0411 | 14.8 | (1,2,0) |
| 29.40 | 3.0384 | 14.4 | (1,-2,0) |
| 29.49 | 3.0289 | 18.6 | (2,1,0) |
| 29.52 | 3.0262 | 19.6 | (2,-1,0) |
| 29.74 | 3.0040 | 12.0 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.66944
eV/atom
Energy/atom
-21.17555
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.1756
eV/atom
Volume/atom
16.32
ų
c/a Ratio
1.8880
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0098
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.194
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3654
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3523
J/mol·K
Ω Parameter
13.1302
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.690%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2531
smaller = more stable mixing
VEC
3.639
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9850
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292115
Reference Citation
The crystal structure and related material properties of Lu8Al9Si7Tc12 were obtained from the Materials Project database (MP-ID: mp-3292115, 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_Lu8Al9Si7Tc12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76083435
_cell_length_b 6.80624713
_cell_length_c 12.76411072
_cell_angle_alpha 89.95058846
_cell_angle_beta 89.98769745
_cell_angle_gamma 89.93722661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu8Al9Si7Tc12
_chemical_formula_sum 'Lu8 Al9 Si7 Tc12'
_cell_volume 587.35157808
_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 0.49147285 0.33617239 0.09357615 1.0
Lu Lu1 1 0.98690073 0.16714556 0.40582619 1.0
Lu Lu2 1 0.50964193 0.66321528 0.59604804 1.0
Lu Lu3 1 0.00882150 0.83447156 0.90749755 1.0
Lu Lu4 1 0.51582747 0.66646590 0.90530170 1.0
Lu Lu5 1 0.01357146 0.83579154 0.59603973 1.0
Lu Lu6 1 0.48063127 0.33575762 0.40454951 1.0
Lu Lu7 1 0.98449595 0.16578677 0.09414667 1.0
Al Al8 1 0.65411273 0.05610386 0.55285249 1.0
Al Al9 1 0.15681285 0.44528759 0.94704453 1.0
Al Al10 1 0.34509261 0.94499092 0.05263385 1.0
Al Al11 1 0.84084863 0.55284995 0.44867141 1.0
Al Al12 1 0.34443334 0.94455844 0.44654013 1.0
Al Al13 1 0.52348023 0.34834444 0.74830896 1.0
Al Al14 1 0.02354466 0.15194253 0.75518755 1.0
Al Al15 1 0.47558074 0.65613186 0.24846341 1.0
Al Al16 1 0.98249165 0.85132528 0.25228760 1.0
Si Si17 1 0.84615207 0.54946337 0.05081339 1.0
Si Si18 1 0.65432417 0.04972062 0.94976199 1.0
Si Si19 1 0.15304119 0.44958380 0.55013053 1.0
Si Si20 1 0.81092243 0.63686931 0.75033341 1.0
Si Si21 1 0.30937161 0.86432932 0.75071350 1.0
Si Si22 1 0.19027624 0.36038278 0.24803386 1.0
Si Si23 1 0.68918765 0.13819414 0.25049729 1.0
Tc Tc24 1 0.82923338 0.35768033 0.62732939 1.0
Tc Tc25 1 0.32952666 0.14150485 0.87537907 1.0
Tc Tc26 1 0.17041657 0.64100415 0.12423753 1.0
Tc Tc27 1 0.68451037 0.85810614 0.37233067 1.0
Tc Tc28 1 0.18014534 0.63535633 0.37519931 1.0
Tc Tc29 1 0.69246074 0.85340681 0.12048856 1.0
Tc Tc30 1 0.81043792 0.35395943 0.87941159 1.0
Tc Tc31 1 0.31056006 0.15020043 0.62466279 1.0
Tc Tc32 1 0.66673002 0.98215217 0.75488432 1.0
Tc Tc33 1 0.16647155 0.51854193 0.74621641 1.0
Tc Tc34 1 0.33572833 0.02017738 0.24912341 1.0
Tc Tc35 1 0.83274408 0.48302321 0.24547252 1.0
