Lu2Al8Co3Si
High-Entropy Materials HEAMP-ID: mp-3292317 · Space group: Cmcm (#63)
Basic Information
Formula
Lu2Al8Co3Si
MP-ID
mp-3292317
Elements
4
Sites
28
Density
6.1969
g/cm³
Volume
413.02
ų
Cell a
7.2494
Å
Cell b
7.2494
Å
Cell c
9.0037
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.21
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 14.00 | 6.3278 | 10.1 | (0,1,-1,0) |
| 14.00 | 6.3278 | 10.1 | (1,0,-1,0) |
| 14.16 | 6.2529 | 17.2 | (1,-1,0,0) |
| 17.13 | 5.1771 | 29.2 | (0,1,-1,1) |
| 17.13 | 5.1771 | 29.2 | (1,0,-1,1) |
| 19.72 | 4.5018 | 11.8 | (0,0,0,2) |
| 24.26 | 3.6682 | 6.1 | (0,1,-1,2) |
| 24.26 | 3.6682 | 6.1 | (1,0,-1,2) |
| 24.36 | 3.6535 | 9.4 | (1,-1,0,2) |
| 26.23 | 3.3970 | 48.2 | (1,1,-2,1) |
| 26.51 | 3.3622 | 45.4 | (1,-2,1,1) |
| 26.51 | 3.3622 | 45.4 | (2,-1,-1,1) |
| 28.21 | 3.1639 | 3.1 | (2,0,-2,0) |
| 28.55 | 3.1264 | 17.4 | (2,-2,0,0) |
| 29.93 | 2.9850 | 19.9 | (2,0,-2,1) |
| 31.46 | 2.8437 | 30.7 | (1,1,-2,2) |
| 31.69 | 2.8231 | 63.7 | (2,-1,-1,2) |
| 33.03 | 2.7117 | 16.0 | (1,0,-1,3) |
| 34.65 | 2.5886 | 5.4 | (2,0,-2,2) |
| 34.94 | 2.5679 | 30.0 | (2,-2,0,2) |
| 37.47 | 2.4000 | 15.4 | (2,1,-3,0) |
| 37.81 | 2.3794 | 2.1 | (3,-1,-2,0) |
| 38.01 | 2.3674 | 2.7 | (3,-2,-1,0) |
| 38.77 | 2.3228 | 51.9 | (1,1,-2,3) |
Energy Properties
Formation Energy/atom
-0.57208
eV/atom
Energy/atom
-13.32158
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3216
eV/atom
Volume/atom
14.75
ų
c/a Ratio
1.2420
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.571
Element Family
PostTransition-Noble
Solute Fraction
0.429
Interstitial Fraction
0.071
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
0.9516
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.425%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1930
smaller = more stable mixing
VEC
4.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.755
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292317
Reference Citation
The crystal structure and related material properties of Lu2Al8Co3Si were obtained from the Materials Project database (MP-ID: mp-3292317, 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_Lu2Al8Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24939581
_cell_length_b 7.24939672
_cell_length_c 9.00364590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.20544892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Al8Co3Si
_chemical_formula_sum 'Lu4 Al16 Co6 Si2'
_cell_volume 413.02322943
_cell_formula_units_Z 2
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 0.99306203 0.67797392 0.25000000 1.0
Lu Lu1 1 0.00693797 0.32202608 0.75000000 1.0
Lu Lu2 1 0.67797392 0.99306203 0.25000000 1.0
Lu Lu3 1 0.32202608 0.00693797 0.75000000 1.0
Al Al4 1 0.33403871 0.33403871 0.54632854 1.0
Al Al5 1 0.66596129 0.66596129 0.04632854 1.0
Al Al6 1 0.33403871 0.33403871 0.95367146 1.0
Al Al7 1 0.66596129 0.66596129 0.45367146 1.0
Al Al8 1 0.33666600 0.55659992 0.25000000 1.0
Al Al9 1 0.66333400 0.44340008 0.75000000 1.0
Al Al10 1 0.55659992 0.33666600 0.25000000 1.0
Al Al11 1 0.44340008 0.66333400 0.75000000 1.0
Al Al12 1 0.99812407 0.33651859 0.07344353 1.0
Al Al13 1 0.00187593 0.66348141 0.57344353 1.0
Al Al14 1 0.33651859 0.99812407 0.42655647 1.0
Al Al15 1 0.66348141 0.00187593 0.92655647 1.0
Al Al16 1 0.00187593 0.66348141 0.92655647 1.0
Al Al17 1 0.99812407 0.33651859 0.42655647 1.0
Al Al18 1 0.66348141 0.00187593 0.57344353 1.0
Al Al19 1 0.33651859 0.99812407 0.07344353 1.0
Co Co20 1 0.00000000 0.00000000 0.00000000 1.0
Co Co21 1 0.00000000 0.00000000 0.50000000 1.0
Co Co22 1 0.67152022 0.32847978 0.00000000 1.0
Co Co23 1 0.32847978 0.67152022 0.50000000 1.0
Co Co24 1 0.32847978 0.67152022 0.00000000 1.0
Co Co25 1 0.67152022 0.32847978 0.50000000 1.0
Si Si26 1 0.12402959 0.12402959 0.25000000 1.0
Si Si27 1 0.87597041 0.87597041 0.75000000 1.0
