Li2SnN2
Elasticity Data ELAMP-ID: mp-1029385 · Space group: P-3m1 (#164)
Basic Information
Formula
Li2SnN2
MP-ID
mp-1029385
Elements
3
Sites
5
Density
5.3428
g/cm³
Volume
49.92
ų
Cell a
3.2583
Å
Cell b
3.2583
Å
Cell c
5.4291
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 16.33 | 5.4291 | 100.0 | (0,0,0,1) |
| 31.71 | 2.8218 | 30.7 | (1,-1,0,0) |
| 31.71 | 2.8218 | 15.3 | (1,0,-1,0) |
| 33.00 | 2.7146 | 12.1 | (0,0,0,2) |
| 35.87 | 2.5038 | 24.0 | (1,-1,0,-1) |
| 35.87 | 2.5038 | 41.8 | (1,-1,0,1) |
| 35.87 | 2.5038 | 20.9 | (1,0,-1,-1) |
| 35.87 | 2.5038 | 12.0 | (1,0,-1,1) |
| 46.42 | 1.9563 | 7.3 | (0,1,-1,-2) |
| 46.42 | 1.9563 | 7.3 | (1,-1,0,-2) |
| 46.42 | 1.9563 | 11.3 | (1,0,-1,-2) |
| 46.42 | 1.9563 | 22.6 | (1,-1,0,2) |
| 46.42 | 1.9563 | 7.3 | (1,0,-1,2) |
| 50.43 | 1.8097 | 5.8 | (0,0,0,3) |
| 56.48 | 1.6292 | 6.9 | (1,-2,1,0) |
| 56.48 | 1.6292 | 13.8 | (2,-1,-1,0) |
| 59.21 | 1.5604 | 7.1 | (1,-2,1,1) |
| 59.21 | 1.5604 | 7.1 | (2,-1,-1,-1) |
| 59.21 | 1.5604 | 7.1 | (2,-1,-1,1) |
| 60.81 | 1.5233 | 10.0 | (1,-1,0,-3) |
| 60.81 | 1.5233 | 2.4 | (1,0,-1,-3) |
| 60.81 | 1.5233 | 4.8 | (1,-1,0,3) |
| 60.81 | 1.5233 | 5.0 | (1,0,-1,3) |
| 66.24 | 1.4109 | 4.3 | (2,-2,0,0) |
Energy Properties
Formation Energy/atom
-0.39358
eV/atom
Energy/atom
-5.29437
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9714
eV/atom
Volume/atom
9.98
ų
c/a Ratio
1.6662
Electronic Properties
Metallic
Non-metal
Band Gap
1.697
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
112.952
GPa
GVRH
85.985
GPa
Young's Modulus E
205.747
GPa
Poisson Ratio ν
0.196
Pugh Ratio K/G
1.314
Vickers Hardness Est.
16.681
GPa
Ductility
Ductile
Anisotropy
0.564
Lame λ
55.629
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5640
Homogeneous Poisson ν
0.1960
Debye Temperature
612.0
K
Sound Velocity
4,427.1
m/s
Homogeneity
0.1960
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029385
Reference Citation
The crystal structure and related material properties of Li2SnN2 were obtained from the Materials Project database (MP-ID: mp-1029385, 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_Li2SnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25830097
_cell_length_b 3.25830491
_cell_length_c 5.42909009
_cell_angle_alpha 90.00000250
_cell_angle_beta 90.00004914
_cell_angle_gamma 120.00003568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnN2
_chemical_formula_sum 'Li2 Sn1 N2'
_cell_volume 49.91607681
_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 0.66666700 0.33333300 0.37935631 1.0
Li Li1 1 0.33333300 0.66666700 0.62064369 1.0
Sn Sn2 1 0.00000000 -0.00000000 0.00000000 1.0
N N3 1 0.66666800 0.33333400 0.77352792 1.0
N N4 1 0.33333200 0.66666600 0.22647208 1.0
