Basic Information
Formula
Li5Sn2
MP-ID
mp-30766
Elements
2
Sites
7
Density
3.5957
g/cm³
Volume
125.67
ų
Cell a
7.0908
Å
Cell b
7.0908
Å
Cell c
7.0908
Å
α Angle
38.77
°
β Angle
38.77
°
γ Angle
38.77
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 13.52 | 6.5493 | 6.6 | (1,1,1) |
| 22.27 | 3.9915 | 50.0 | (0,0,1) |
| 22.27 | 3.9915 | 100.0 | (1,0,0) |
| 23.63 | 3.7652 | 19.6 | (1,1,0) |
| 23.63 | 3.7652 | 39.2 | (1,0,1) |
| 27.23 | 3.2746 | 33.1 | (2,2,2) |
| 28.45 | 3.1369 | 7.6 | (2,1,1) |
| 31.63 | 2.8291 | 36.0 | (2,2,1) |
| 38.24 | 2.3536 | 21.2 | (0,1,-1) |
| 38.24 | 2.3536 | 42.4 | (1,0,-1) |
| 38.96 | 2.3118 | 20.0 | (2,2,3) |
| 38.96 | 2.3118 | 40.0 | (3,2,2) |
| 40.74 | 2.2149 | 1.4 | (2,1,0) |
| 41.36 | 2.1831 | 3.5 | (3,3,3) |
| 43.00 | 2.1037 | 25.4 | (3,3,2) |
| 44.70 | 2.0274 | 8.3 | (1,1,-1) |
| 44.70 | 2.0274 | 16.6 | (1,-1,1) |
| 45.45 | 1.9957 | 7.2 | (0,2,0) |
| 45.45 | 1.9957 | 3.6 | (2,0,0) |
| 47.58 | 1.9112 | 15.0 | (2,1,3) |
| 47.58 | 1.9112 | 30.0 | (3,2,1) |
| 48.35 | 1.8826 | 1.2 | (2,2,0) |
| 50.44 | 1.8093 | 3.4 | (1,1,3) |
| 50.44 | 1.8093 | 3.4 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.39956
eV/atom
Energy/atom
-2.90867
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2288
eV/atom
Volume/atom
17.95
ų
c/a Ratio
1.0000
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
29.691
GPa
GVRH
21.604
GPa
Young's Modulus E
52.161
GPa
Poisson Ratio ν
0.207
Pugh Ratio K/G
1.374
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
4.637
Lame λ
15.288
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Binary Alloy
Matrix Element
Li · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30766
Reference Citation
The crystal structure and related material properties of Li5Sn2 were obtained from the Materials Project database (MP-ID: mp-30766, 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_Li5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09075490
_cell_length_b 7.09075535
_cell_length_c 7.09075584
_cell_angle_alpha 38.77053807
_cell_angle_beta 38.77053322
_cell_angle_gamma 38.77052873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Sn2
_chemical_formula_sum 'Li5 Sn2'
_cell_volume 125.67038185
_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
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.35475515 0.35475515 0.35475515 1.0
Li Li2 1 0.64524485 0.64524485 0.64524485 1.0
Li Li3 1 0.21424249 0.21424249 0.21424249 1.0
Li Li4 1 0.78575751 0.78575751 0.78575751 1.0
Sn Sn5 1 0.07338817 0.07338817 0.07338817 1.0
Sn Sn6 1 0.92661183 0.92661183 0.92661183 1.0
