Lu8TaTi11Si16
High-Entropy Materials HEAMP-ID: mp-3295596 · Space group: C2 (#5)
Basic Information
Formula
Lu8TaTi11Si16
MP-ID
mp-3295596
Elements
4
Sites
36
Density
6.8602
g/cm³
Volume
618.83
ų
Cell a
6.9575
Å
Cell b
6.9575
Å
Cell c
12.7839
Å
α Angle
89.98
°
β Angle
90.02
°
γ Angle
90.06
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 6.91 | 12.7839 | 15.3 | (0,0,1) |
| 12.72 | 6.9575 | 9.0 | (1,0,0) |
| 13.85 | 6.3920 | 3.7 | (0,0,2) |
| 14.49 | 6.1118 | 12.7 | (1,0,-1) |
| 14.50 | 6.1103 | 1.3 | (1,0,1) |
| 18.02 | 4.9223 | 15.8 | (1,-1,0) |
| 18.04 | 4.9172 | 40.1 | (1,1,0) |
| 18.85 | 4.7078 | 6.3 | (1,0,-2) |
| 18.86 | 4.7064 | 6.2 | (1,0,2) |
| 19.32 | 4.5942 | 37.4 | (1,-1,-1) |
| 19.33 | 4.5929 | 12.4 | (1,-1,1) |
| 19.34 | 4.5894 | 70.2 | (1,1,1) |
| 20.85 | 4.2613 | 1.4 | (0,0,3) |
| 22.80 | 3.9007 | 1.3 | (1,-1,-2) |
| 22.81 | 3.8991 | 1.2 | (1,-1,2) |
| 22.82 | 3.8974 | 2.5 | (1,1,2) |
| 24.49 | 3.6344 | 10.0 | (1,0,-3) |
| 24.50 | 3.6334 | 18.4 | (1,0,3) |
| 25.61 | 3.4788 | 3.7 | (0,2,0) |
| 25.61 | 3.4788 | 3.7 | (2,0,0) |
| 26.55 | 3.3570 | 17.2 | (2,0,-1) |
| 26.56 | 3.3564 | 8.6 | (2,0,1) |
| 27.69 | 3.2211 | 4.3 | (1,-1,3) |
| 27.70 | 3.2203 | 7.5 | (1,1,3) |
Energy Properties
Formation Energy/atom
-0.85995
eV/atom
Energy/atom
-18.52457
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5246
eV/atom
Volume/atom
17.19
ų
c/a Ratio
1.8374
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1526
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.4425
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.356%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2531
smaller = more stable mixing
VEC
3.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.460
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295596
Reference Citation
The crystal structure and related material properties of Lu8TaTi11Si16 were obtained from the Materials Project database (MP-ID: mp-3295596, 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_Lu8TaTi11Si16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95751612
_cell_length_b 6.95751665
_cell_length_c 12.78390741
_cell_angle_alpha 89.98308445
_cell_angle_beta 90.01691344
_cell_angle_gamma 90.05936518
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu8TaTi11Si16
_chemical_formula_sum 'Lu8 Ta1 Ti11 Si16'
_cell_volume 618.83065744
_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 0.34051717 0.00182314 0.46671922 1.0
Lu Lu1 1 0.49820563 0.83974509 0.71658850 1.0
Lu Lu2 1 0.50073801 0.15940099 0.21618427 1.0
Lu Lu3 1 0.83974509 0.49820563 0.28341150 1.0
Lu Lu4 1 0.15940099 0.50073801 0.78381573 1.0
Lu Lu5 1 0.65891896 0.99854685 0.96634094 1.0
Lu Lu6 1 0.00182314 0.34051717 0.53328078 1.0
Lu Lu7 1 0.99854685 0.65891896 0.03365906 1.0
Ta Ta8 1 0.32701416 0.32701416 0.00000000 1.0
Ti Ti9 1 0.17255132 0.82781655 0.24995289 1.0
Ti Ti10 1 0.82781655 0.17255132 0.75004711 1.0
Ti Ti11 1 0.67252820 0.67252820 0.50000000 1.0
Ti Ti12 1 0.15214910 0.00816561 0.87635529 1.0
Ti Ti13 1 0.49225453 0.65019218 0.12508478 1.0
Ti Ti14 1 0.50703757 0.35024153 0.62567769 1.0
Ti Ti15 1 0.65019218 0.49225453 0.87491522 1.0
Ti Ti16 1 0.35024153 0.50703757 0.37432231 1.0
Ti Ti17 1 0.84946100 0.99282012 0.37620540 1.0
Ti Ti18 1 0.00816561 0.15214910 0.12364471 1.0
Ti Ti19 1 0.99282012 0.84946100 0.62379460 1.0
Si Si20 1 0.20363633 0.13295731 0.68251342 1.0
Si Si21 1 0.36647993 0.70341485 0.93268492 1.0
Si Si22 1 0.63357429 0.29644322 0.43286403 1.0
Si Si23 1 0.70341485 0.36647993 0.06731508 1.0
Si Si24 1 0.29644322 0.63357429 0.56713597 1.0
Si Si25 1 0.79662885 0.86701279 0.18323281 1.0
Si Si26 1 0.13295731 0.20363633 0.31748658 1.0
Si Si27 1 0.86701279 0.79662885 0.81676719 1.0
Si Si28 1 0.29347857 0.95308646 0.06418031 1.0
Si Si29 1 0.54639031 0.79379684 0.31415356 1.0
Si Si30 1 0.45438304 0.20557639 0.81308794 1.0
Si Si31 1 0.79379684 0.54639031 0.68584644 1.0
Si Si32 1 0.20557639 0.45438304 0.18691206 1.0
Si Si33 1 0.70643348 0.04657560 0.56426327 1.0
Si Si34 1 0.95308646 0.29347857 0.93581969 1.0
Si Si35 1 0.04657560 0.70643348 0.43573673 1.0
