Lu8Nb12Si15Ge
高熵材料 HEAMP-ID: mp-3295534 · Space group: P1 (#1)
Basic Information
Formula
Lu8Nb12Si15Ge
MP-ID
mp-3295534
Elements
4
Sites
36
Density
7.8872
g/cm³
Volume
633.41
ų
Cell a
6.7994
Å
Cell b
7.0110
Å
Cell c
13.2872
Å
α Angle
90.07
°
β Angle
89.92
°
γ Angle
90.04
°
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 |
|---|---|---|---|
| 6.65 | 13.2872 | 2.5 | (0,0,1) |
| 13.33 | 6.6436 | 3.3 | (0,0,2) |
| 14.28 | 6.2037 | 15.3 | (0,1,-1) |
| 14.29 | 6.1977 | 6.5 | (0,1,1) |
| 18.17 | 4.8826 | 7.3 | (1,-1,0) |
| 18.18 | 4.8793 | 6.0 | (1,1,0) |
| 19.36 | 4.5857 | 1.3 | (1,-1,1) |
| 19.38 | 4.5803 | 2.0 | (1,-1,-1) |
| 19.38 | 4.5800 | 2.3 | (1,1,-1) |
| 22.58 | 3.9378 | 9.4 | (1,-1,2) |
| 22.61 | 3.9330 | 7.7 | (1,1,2) |
| 22.61 | 3.9322 | 6.3 | (1,1,-2) |
| 22.62 | 3.9309 | 6.8 | (1,-1,-2) |
| 23.75 | 3.7464 | 55.9 | (0,1,-3) |
| 23.78 | 3.7425 | 44.5 | (0,1,3) |
| 25.41 | 3.5055 | 34.3 | (0,2,0) |
| 26.21 | 3.3997 | 44.7 | (2,0,0) |
| 26.84 | 3.3218 | 89.8 | (0,0,4) |
| 27.08 | 3.2925 | 1.8 | (2,0,-1) |
| 27.16 | 3.2835 | 6.1 | (1,-1,3) |
| 27.19 | 3.2798 | 7.0 | (1,1,3) |
| 27.20 | 3.2791 | 4.6 | (1,1,-3) |
| 27.21 | 3.2775 | 5.0 | (1,-1,-3) |
| 28.64 | 3.1166 | 9.0 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-0.86756
eV/atom
Energy/atom
-21.61551
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.6155
eV/atom
Volume/atom
17.59
ų
c/a Ratio
1.9542
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.417
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6839
J/mol·K
Ω Parameter
0.7146
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.170%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2498
smaller = more stable mixing
VEC
3.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.202
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295534
Reference Citation
The crystal structure and related material properties of Lu8Nb12Si15Ge were obtained from the Materials Project database (MP-ID: mp-3295534, 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_Lu8Nb12Si15Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79941246
_cell_length_b 7.01095787
_cell_length_c 13.28720537
_cell_angle_alpha 90.06709357
_cell_angle_beta 89.91763024
_cell_angle_gamma 90.03881190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu8Nb12Si15Ge
_chemical_formula_sum 'Lu8 Nb12 Si15 Ge1'
_cell_volume 633.40508522
_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 0.50292736 0.32729969 0.09641867 1.0
Lu Lu1 1 0.00209219 0.17257556 0.40312684 1.0
Lu Lu2 1 0.50022236 0.67469152 0.59725727 1.0
Lu Lu3 1 0.99666570 0.82708978 0.90394051 1.0
Lu Lu4 1 0.49677210 0.67260587 0.90383641 1.0
Lu Lu5 1 0.99696343 0.82778923 0.59671799 1.0
Lu Lu6 1 0.50347845 0.32589266 0.40255227 1.0
Lu Lu7 1 0.00294466 0.17309922 0.09610401 1.0
Nb Nb8 1 0.66260063 0.00635028 0.75023699 1.0
Nb Nb9 1 0.16250981 0.49235303 0.75172085 1.0
Nb Nb10 1 0.33699507 0.99360691 0.24979445 1.0
Nb Nb11 1 0.83733974 0.50698478 0.24983880 1.0
Nb Nb12 1 0.83567805 0.32349596 0.62581696 1.0
Nb Nb13 1 0.33678081 0.17598246 0.87485636 1.0
Nb Nb14 1 0.16292723 0.67641132 0.12529309 1.0
Nb Nb15 1 0.66281828 0.82434253 0.37417562 1.0
Nb Nb16 1 0.16122635 0.67862875 0.37287893 1.0
Nb Nb17 1 0.66222462 0.82369409 0.12518265 1.0
Nb Nb18 1 0.83675237 0.32347380 0.87477844 1.0
Nb Nb19 1 0.33935703 0.17250131 0.62673233 1.0
Si Si20 1 0.79585410 0.62954422 0.75032328 1.0
Si Si21 1 0.29457555 0.86910982 0.75067030 1.0
Si Si22 1 0.20457457 0.37048616 0.24970122 1.0
Si Si23 1 0.70492795 0.12985368 0.24943536 1.0
Si Si24 1 0.54064903 0.38168839 0.75035368 1.0
Si Si25 1 0.04055157 0.11800927 0.75011310 1.0
Si Si26 1 0.45896623 0.61848751 0.24983049 1.0
Si Si27 1 0.95846786 0.88259489 0.24906441 1.0
Si Si28 1 0.66511587 0.03527557 0.53949591 1.0
Si Si29 1 0.16407620 0.46528241 0.96020913 1.0
Si Si30 1 0.33540825 0.96547690 0.03991950 1.0
Si Si31 1 0.83166953 0.53537145 0.45953757 1.0
Si Si32 1 0.33521836 0.96483572 0.46023654 1.0
Si Si33 1 0.83552577 0.53461847 0.04006702 1.0
Si Si34 1 0.66411102 0.03459514 0.96018634 1.0
Ge Ge35 1 0.17103388 0.46590565 0.53959971 1.0
