Basic Information
Formula
LuSi
MP-ID
mp-1001612
Elements
2
Sites
4
Density
8.4497
g/cm³
Volume
79.81
ų
Cell a
3.7444
Å
Cell b
4.1546
Å
Cell c
5.5349
Å
α Angle
112.04
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 17.28 | 5.1303 | 1.6 | (0,0,1) |
| 23.10 | 3.8509 | 40.1 | (0,1,-1) |
| 29.53 | 3.0245 | 66.7 | (1,0,1) |
| 33.38 | 2.6845 | 100.0 | (1,1,-1) |
| 33.95 | 2.6405 | 53.1 | (0,1,-2) |
| 34.98 | 2.5652 | 29.6 | (0,0,2) |
| 41.86 | 2.1579 | 14.8 | (1,1,-2) |
| 41.86 | 2.1579 | 14.8 | (1,1,1) |
| 42.73 | 2.1162 | 10.0 | (1,0,2) |
| 43.57 | 2.0773 | 22.4 | (0,2,-1) |
| 48.63 | 1.8722 | 16.3 | (2,0,0) |
| 53.52 | 1.7123 | 26.3 | (1,2,-2) |
| 53.59 | 1.7101 | 1.5 | (0,0,3) |
| 54.50 | 1.6837 | 8.4 | (2,1,-1) |
| 55.66 | 1.6513 | 23.9 | (1,1,-3) |
| 57.05 | 1.6143 | 14.6 | (0,2,-3) |
| 59.42 | 1.5556 | 9.9 | (1,0,3) |
| 60.63 | 1.5273 | 20.2 | (2,1,-2) |
| 61.30 | 1.5122 | 11.8 | (2,0,2) |
| 62.67 | 1.4824 | 3.2 | (1,2,-3) |
| 62.67 | 1.4824 | 3.2 | (1,2,1) |
| 67.33 | 1.3907 | 12.4 | (2,2,-1) |
| 67.80 | 1.3823 | 5.9 | (0,1,-4) |
| 67.80 | 1.3823 | 5.9 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.85941
eV/atom
Energy/atom
-24.28623
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.2862
eV/atom
Volume/atom
19.95
ų
c/a Ratio
1.4782
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
97.309
GPa
GVRH
67.150
GPa
Young's Modulus E
163.777
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.449
Vickers Hardness Est.
12.183
GPa
Ductility
Ductile
Anisotropy
0.618
Lame λ
52.542
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6180
Homogeneous Poisson ν
0.2190
Debye Temperature
661.8
K
Sound Velocity
3,118.8
m/s
Homogeneity
0.2190
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001612
Reference Citation
The crystal structure and related material properties of LuSi were obtained from the Materials Project database (MP-ID: mp-1001612, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74435116
_cell_length_b 4.15457397
_cell_length_c 5.53492346
_cell_angle_alpha 112.04319890
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSi
_chemical_formula_sum 'Lu2 Si2'
_cell_volume 79.80830900
_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 0.25000000 0.14070841 0.28141582 1.0
Lu Lu1 1 0.75000000 0.85929159 0.71858418 1.0
Si Si2 1 0.25000000 0.42159599 0.84319298 1.0
Si Si3 1 0.75000000 0.57840401 0.15680702 1.0
