LiSi3
Traditional Materials TRAMP-ID: mp-975321 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiSi3
MP-ID
mp-975321
Elements
2
Sites
8
Density
2.5888
g/cm³
Volume
116.99
ų
Cell a
5.4130
Å
Cell b
5.4130
Å
Cell c
4.6106
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
No
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 |
|---|---|---|---|
| 18.93 | 4.6878 | 17.3 | (1,0,-1,0) |
| 18.93 | 4.6878 | 8.7 | (1,-1,0,0) |
| 27.13 | 3.2871 | 19.1 | (1,0,-1,1) |
| 33.10 | 2.7065 | 9.4 | (2,-1,-1,0) |
| 38.40 | 2.3439 | 15.9 | (2,0,-2,0) |
| 38.40 | 2.3439 | 7.9 | (2,-2,0,0) |
| 39.07 | 2.3053 | 31.0 | (0,0,0,2) |
| 43.30 | 2.0894 | 100.0 | (2,0,-2,1) |
| 43.76 | 2.0687 | 3.2 | (1,0,-1,2) |
| 43.76 | 2.0687 | 1.6 | (1,-1,0,2) |
| 52.12 | 1.7550 | 4.7 | (2,-1,-1,2) |
| 55.57 | 1.6539 | 7.1 | (3,-1,-2,1) |
| 55.57 | 1.6539 | 3.6 | (3,-2,-1,1) |
| 55.95 | 1.6436 | 15.3 | (2,0,-2,2) |
| 59.12 | 1.5626 | 1.2 | (3,0,-3,0) |
| 62.79 | 1.4799 | 1.4 | (3,0,-3,1) |
| 63.73 | 1.4604 | 1.5 | (1,0,-1,3) |
| 69.46 | 1.3533 | 5.1 | (2,2,-4,0) |
| 69.46 | 1.3533 | 10.2 | (4,-2,-2,0) |
| 73.17 | 1.2935 | 1.4 | (3,0,-3,2) |
| 73.72 | 1.2852 | 20.5 | (2,0,-2,3) |
| 82.27 | 1.1720 | 1.6 | (4,0,-4,0) |
| 82.69 | 1.1670 | 6.5 | (2,2,-4,2) |
| 82.69 | 1.1670 | 12.9 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.22343
eV/atom
Energy/atom
-4.32279
eV/atom
Energy above Hull
0.3106
eV/atom
Uncorrected Energy
-4.3760
eV/atom
Volume/atom
14.62
ų
c/a Ratio
0.8518
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
40.544
GPa
GVRH
1.582
GPa
Young's Modulus E
4.685
GPa
Poisson Ratio ν
0.481
Pugh Ratio K/G
25.628
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-12.507
Lame λ
39.489
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Si · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975321
Reference Citation
The crystal structure and related material properties of LiSi3 were obtained from the Materials Project database (MP-ID: mp-975321, 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_LiSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41299509
_cell_length_b 5.41299509
_cell_length_c 4.61059700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998892
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSi3
_chemical_formula_sum 'Li2 Si6'
_cell_volume 116.99387090
_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
Li Li0 1 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Si Si2 1 0.84251700 0.15748300 0.75000000 1.0
Si Si3 1 0.31496500 0.15748300 0.75000000 1.0
Si Si4 1 0.84251700 0.68503500 0.75000000 1.0
Si Si5 1 0.15748300 0.84251700 0.25000000 1.0
Si Si6 1 0.68503500 0.84251700 0.25000000 1.0
Si Si7 1 0.15748300 0.31496500 0.25000000 1.0
