Basic Information
Formula
Li2Sn3Pt2
MP-ID
mp-3295359
Elements
3
Sites
14
Density
9.3411
g/cm³
Volume
270.27
ų
Cell a
4.4233
Å
Cell b
4.4233
Å
Cell c
15.9506
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
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 |
|---|---|---|---|
| 11.09 | 7.9753 | 1.7 | (0,0,0,2) |
| 22.29 | 3.9876 | 100.0 | (0,0,0,4) |
| 23.22 | 3.8307 | 2.5 | (0,1,-1,0) |
| 23.22 | 3.8307 | 5.1 | (1,0,-1,0) |
| 23.89 | 3.7248 | 37.3 | (1,0,-1,1) |
| 23.89 | 3.7248 | 18.6 | (1,-1,0,1) |
| 25.80 | 3.4530 | 48.3 | (0,1,-1,2) |
| 25.80 | 3.4530 | 96.5 | (1,0,-1,2) |
| 28.72 | 3.1080 | 21.6 | (1,0,-1,3) |
| 28.72 | 3.1080 | 10.8 | (1,-1,0,3) |
| 32.41 | 2.7625 | 2.1 | (1,0,-1,4) |
| 32.41 | 2.7625 | 1.0 | (1,-1,0,4) |
| 33.71 | 2.6584 | 18.3 | (0,0,0,6) |
| 36.66 | 2.4514 | 14.8 | (0,1,-1,5) |
| 36.66 | 2.4514 | 29.6 | (1,0,-1,5) |
| 40.80 | 2.2117 | 59.6 | (1,1,-2,0) |
| 40.80 | 2.2117 | 59.6 | (1,-2,1,0) |
| 40.80 | 2.2117 | 59.6 | (2,-1,-1,0) |
| 41.34 | 2.1840 | 43.2 | (0,1,-1,6) |
| 41.34 | 2.1840 | 86.4 | (1,0,-1,6) |
| 45.49 | 1.9938 | 5.7 | (0,0,0,8) |
| 46.98 | 1.9341 | 57.2 | (1,1,-2,4) |
| 46.98 | 1.9341 | 28.6 | (2,-1,-1,4) |
| 47.83 | 1.9017 | 3.0 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
-0.62772
eV/atom
Energy/atom
-26.62592
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6259
eV/atom
Volume/atom
19.31
ų
c/a Ratio
3.6060
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.429
Element Family
PostTransition-Noble
Solute Fraction
0.571
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
0.1519
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.799%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5178
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.884
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295359
Reference Citation
The crystal structure and related material properties of Li2Sn3Pt2 were obtained from the Materials Project database (MP-ID: mp-3295359, 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_Li2Sn3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42330257
_cell_length_b 4.42330376
_cell_length_c 15.95054646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997681
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Sn3Pt2
_chemical_formula_sum 'Li4 Sn6 Pt4'
_cell_volume 270.27116423
_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 0.16409697 1.0
Li Li1 1 0.00000000 0.00000000 0.83590303 1.0
Li Li2 1 0.00000000 0.00000000 0.66409697 1.0
Li Li3 1 0.00000000 0.00000000 0.33590303 1.0
Sn Sn4 1 0.33333300 0.66666700 0.75000000 1.0
Sn Sn5 1 0.66666700 0.33333300 0.25000000 1.0
Sn Sn6 1 0.33333300 0.66666700 0.07002304 1.0
Sn Sn7 1 0.66666700 0.33333300 0.92997696 1.0
Sn Sn8 1 0.66666700 0.33333300 0.57002304 1.0
Sn Sn9 1 0.33333300 0.66666700 0.42997696 1.0
Pt Pt10 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt11 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt12 1 0.33333300 0.66666700 0.25000000 1.0
Pt Pt13 1 0.66666700 0.33333300 0.75000000 1.0
