Basic Information
Formula
Li7Sn2
MP-ID
mp-30767
Elements
2
Sites
18
Density
3.0071
g/cm³
Volume
315.87
ų
Cell a
4.7006
Å
Cell b
8.4430
Å
Cell c
8.4430
Å
α Angle
109.50
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmmm
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 |
|---|---|---|---|
| 11.12 | 7.9589 | 1.8 | (0,1,0) |
| 12.84 | 6.8949 | 8.0 | (0,1,-1) |
| 18.21 | 4.8730 | 9.0 | (0,1,1) |
| 21.37 | 4.1574 | 93.0 | (0,2,-1) |
| 21.96 | 4.0474 | 68.2 | (1,1,0) |
| 22.34 | 3.9794 | 46.9 | (0,2,0) |
| 22.90 | 3.8839 | 97.4 | (1,1,-1) |
| 25.84 | 3.4474 | 9.7 | (0,2,-2) |
| 26.34 | 3.3831 | 51.3 | (1,1,1) |
| 28.22 | 3.1621 | 42.2 | (0,2,1) |
| 28.67 | 3.1142 | 7.8 | (1,2,-1) |
| 29.41 | 3.0372 | 1.5 | (1,2,0) |
| 31.80 | 2.8144 | 4.5 | (0,3,-1) |
| 32.20 | 2.7799 | 19.5 | (1,2,-2) |
| 33.78 | 2.6537 | 1.5 | (0,3,-2) |
| 34.17 | 2.6237 | 8.9 | (1,2,1) |
| 37.24 | 2.4147 | 2.5 | (1,3,-1) |
| 38.30 | 2.3503 | 27.6 | (2,0,0) |
| 38.98 | 2.3109 | 36.9 | (1,3,-2) |
| 38.98 | 2.3104 | 100.0 | (1,3,0) |
| 39.20 | 2.2983 | 22.1 | (0,3,-3) |
| 39.22 | 2.2973 | 15.0 | (0,3,1) |
| 40.55 | 2.2246 | 1.0 | (2,1,-1) |
| 41.76 | 2.1632 | 20.6 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.37388
eV/atom
Energy/atom
-2.74962
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7801
eV/atom
Volume/atom
17.55
ų
c/a Ratio
1.7962
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0512
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
KVRH
27.747
GPa
GVRH
22.949
GPa
Young's Modulus E
53.968
GPa
Poisson Ratio ν
0.176
Pugh Ratio K/G
1.209
Vickers Hardness Est.
7.014
GPa
Ductility
Ductile
Anisotropy
1.481
Lame λ
12.448
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.778
Element Family
Alkali-AlkEarth
Solute Fraction
0.222
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4810
Homogeneous Poisson ν
0.1760
Debye Temperature
348.4
K
Sound Velocity
3,042.1
m/s
Homogeneity
0.1760
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30767
Reference Citation
The crystal structure and related material properties of Li7Sn2 were obtained from the Materials Project database (MP-ID: mp-30767, 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_Li7Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70062133
_cell_length_b 8.44304150
_cell_length_c 8.44304139
_cell_angle_alpha 109.49797299
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Sn2
_chemical_formula_sum 'Li14 Sn4'
_cell_volume 315.86761534
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00000000 0.34438792 0.34438792 1.0
Li Li3 1 0.00000000 0.65561208 0.65561208 1.0
Li Li4 1 0.50000000 0.17335282 0.82664718 1.0
Li Li5 1 0.50000000 0.82664718 0.17335282 1.0
Li Li6 1 -0.00000000 0.34488513 0.03010080 1.0
Li Li7 1 0.00000000 0.65511487 0.96989920 1.0
Li Li8 1 -0.00000000 0.03010080 0.34488513 1.0
Li Li9 1 0.00000000 0.96989920 0.65511487 1.0
Li Li10 1 0.50000000 0.50359752 0.18414308 1.0
Li Li11 1 0.50000000 0.49640248 0.81585692 1.0
Li Li12 1 0.50000000 0.18414308 0.50359752 1.0
Li Li13 1 0.50000000 0.81585692 0.49640248 1.0
Sn Sn14 1 0.50000000 0.16233225 0.16233225 1.0
Sn Sn15 1 0.50000000 0.83766775 0.83766775 1.0
Sn Sn16 1 -0.00000000 0.31792139 0.68207761 1.0
Sn Sn17 1 0.00000000 0.68207761 0.31792139 1.0
