Lu20GaSi3Sb8
High-Entropy Materials HEAMP-ID: mp-3292830 · Space group: Pm (#6)
Basic Information
Formula
Lu20GaSi3Sb8
MP-ID
mp-3292830
Elements
4
Sites
32
Density
9.6400
g/cm³
Volume
797.10
ų
Cell a
7.7570
Å
Cell b
8.8708
Å
Cell c
11.5840
Å
α Angle
90.00
°
β Angle
90.20
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 12.57 | 7.0429 | 2.4 | (0,1,1) |
| 13.72 | 6.4556 | 5.1 | (1,0,-1) |
| 13.76 | 6.4351 | 5.4 | (1,0,1) |
| 16.99 | 5.2197 | 2.7 | (1,1,-1) |
| 17.02 | 5.2089 | 2.3 | (1,1,1) |
| 20.02 | 4.4354 | 1.4 | (0,2,0) |
| 21.58 | 4.1175 | 2.8 | (1,1,-2) |
| 21.64 | 4.1069 | 1.6 | (1,1,2) |
| 24.23 | 3.6740 | 1.1 | (2,0,1) |
| 24.35 | 3.6557 | 4.4 | (1,2,-1) |
| 24.37 | 3.6520 | 4.7 | (1,2,1) |
| 25.06 | 3.5537 | 7.8 | (2,1,0) |
| 25.15 | 3.5404 | 2.9 | (0,1,3) |
| 25.29 | 3.5215 | 12.4 | (0,2,2) |
| 27.80 | 3.2090 | 26.7 | (1,2,-2) |
| 27.85 | 3.2040 | 30.6 | (1,2,2) |
| 29.45 | 3.0332 | 7.3 | (2,1,-2) |
| 29.53 | 3.0247 | 6.8 | (2,1,2) |
| 30.88 | 2.8960 | 18.5 | (0,0,4) |
| 31.22 | 2.8651 | 6.5 | (0,3,1) |
| 31.58 | 2.8329 | 96.5 | (2,2,-1) |
| 31.62 | 2.8294 | 100.0 | (2,2,1) |
| 32.67 | 2.7411 | 31.3 | (2,0,-3) |
| 32.78 | 2.7317 | 30.3 | (2,0,3) |
Energy Properties
Formation Energy/atom
-0.89633
eV/atom
Energy/atom
-32.30296
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.3030
eV/atom
Volume/atom
24.91
ų
c/a Ratio
1.4934
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
2.9648
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.094
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
11.5212
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.266%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3536
smaller = more stable mixing
VEC
2.969
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.118
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292830
Reference Citation
The crystal structure and related material properties of Lu20GaSi3Sb8 were obtained from the Materials Project database (MP-ID: mp-3292830, 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_Lu20GaSi3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75698245
_cell_length_b 8.87077847
_cell_length_c 11.58398993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.19717098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu20GaSi3Sb8
_chemical_formula_sum 'Lu20 Ga1 Si3 Sb8'
_cell_volume 797.09510644
_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 0.18659437 0.55480599 0.43885193 1.0
Lu Lu1 1 0.68635769 0.94446042 0.06120114 1.0
Lu Lu2 1 0.81458376 0.05408613 0.56163435 1.0
Lu Lu3 1 0.31362769 0.44594563 0.93903517 1.0
Lu Lu4 1 0.81458376 0.44591387 0.56163435 1.0
Lu Lu5 1 0.31362769 0.05405437 0.93903517 1.0
Lu Lu6 1 0.18659437 0.94519401 0.43885193 1.0
Lu Lu7 1 0.68635769 0.55553958 0.06120114 1.0
Lu Lu8 1 0.03956203 0.75000000 0.99113014 1.0
Lu Lu9 1 0.53952418 0.75000000 0.50750401 1.0
Lu Lu10 1 0.96113829 0.25000000 0.00686056 1.0
Lu Lu11 1 0.46284951 0.25000000 0.49280640 1.0
Lu Lu12 1 0.17091739 0.75000000 0.70797139 1.0
Lu Lu13 1 0.67101513 0.75000000 0.79181793 1.0
Lu Lu14 1 0.82779036 0.25000000 0.28942800 1.0
Lu Lu15 1 0.32320442 0.25000000 0.21170001 1.0
Lu Lu16 1 0.84929520 0.75000000 0.29304368 1.0
Lu Lu17 1 0.35026545 0.75000000 0.20708133 1.0
Lu Lu18 1 0.14935288 0.25000000 0.70554434 1.0
Lu Lu19 1 0.64873594 0.25000000 0.79380453 1.0
Ga Ga20 1 0.58354559 0.25000000 0.03631202 1.0
Si Si21 1 0.92081866 0.75000000 0.52913350 1.0
Si Si22 1 0.41777037 0.75000000 0.96916417 1.0
Si Si23 1 0.08111551 0.25000000 0.46774259 1.0
Sb Sb24 1 0.94090141 0.50035970 0.82359550 1.0
Sb Sb25 1 0.44059857 0.99943126 0.67485713 1.0
Sb Sb26 1 0.05948140 0.99855162 0.17513351 1.0
Sb Sb27 1 0.55940416 0.49944773 0.32517096 1.0
Sb Sb28 1 0.05948140 0.50144838 0.17513351 1.0
Sb Sb29 1 0.55940416 0.00055227 0.32517096 1.0
Sb Sb30 1 0.94090141 0.99964030 0.82359550 1.0
Sb Sb31 1 0.44059857 0.50056874 0.67485713 1.0
