Basic Information
Formula
LuCuSi
MP-ID
mp-8125
Elements
3
Sites
6
Density
8.5139
g/cm³
Volume
103.99
ų
Cell a
4.0623
Å
Cell b
4.0623
Å
Cell c
7.2767
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 24.47 | 3.6384 | 4.6 | (0,0,0,2) |
| 25.32 | 3.5181 | 12.2 | (1,0,-1,0) |
| 25.32 | 3.5181 | 24.4 | (1,-1,0,0) |
| 28.17 | 3.1673 | 4.6 | (1,0,-1,1) |
| 35.49 | 2.5291 | 100.0 | (1,0,-1,2) |
| 44.61 | 2.0312 | 26.0 | (2,-1,-1,0) |
| 44.61 | 2.0311 | 13.0 | (1,-2,1,0) |
| 45.42 | 1.9969 | 1.2 | (1,0,-1,3) |
| 50.15 | 1.8192 | 9.2 | (0,0,0,4) |
| 51.53 | 1.7735 | 2.9 | (2,-1,-1,2) |
| 51.53 | 1.7735 | 1.4 | (1,-2,1,2) |
| 51.99 | 1.7590 | 1.8 | (2,0,-2,0) |
| 51.99 | 1.7590 | 3.6 | (2,-2,0,0) |
| 56.99 | 1.6159 | 8.4 | (1,0,-1,4) |
| 58.26 | 1.5837 | 7.9 | (2,0,-2,2) |
| 58.26 | 1.5837 | 15.8 | (2,-2,0,2) |
| 69.35 | 1.3551 | 13.7 | (2,-1,-1,4) |
| 69.35 | 1.3551 | 6.8 | (1,-2,1,4) |
| 70.87 | 1.3297 | 1.5 | (3,-1,-2,0) |
| 70.87 | 1.3297 | 1.5 | (3,-2,-1,0) |
| 70.87 | 1.3297 | 1.5 | (2,-3,1,0) |
| 75.13 | 1.2646 | 1.3 | (2,0,-2,4) |
| 75.13 | 1.2646 | 2.5 | (2,-2,0,4) |
| 76.24 | 1.2489 | 7.2 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.62943
eV/atom
Energy/atom
-5.31150
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9431
eV/atom
Volume/atom
17.33
ų
c/a Ratio
1.7913
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
100.492
GPa
GVRH
65.529
GPa
Young's Modulus E
161.486
GPa
Poisson Ratio ν
0.232
Pugh Ratio K/G
1.534
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.551
Lame λ
56.806
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.7919
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.966%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2970
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.444
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8125
Reference Citation
The crystal structure and related material properties of LuCuSi were obtained from the Materials Project database (MP-ID: mp-8125, 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_LuCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06229060
_cell_length_b 4.06228960
_cell_length_c 7.27673599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999186
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuSi
_chemical_formula_sum 'Lu2 Cu2 Si2'
_cell_volume 103.99420868
_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 -0.00000000 -0.00000000 0.50000000 1.0
Lu Lu1 1 -0.00000000 -0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Si Si4 1 0.66666700 0.33333300 0.25000000 1.0
Si Si5 1 0.33333300 0.66666700 0.75000000 1.0
