material

Li7Sn3

ID:

mp-30768

DOI:

10.17188/1205128


Tags: Lithium tin (7/3)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.394 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.65 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Li13Sn5 + LiSn
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 179.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.005 224.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 89.8
AlN (mp-661) <0 0 1> <1 1 0> 0.022 179.2
KCl (mp-23193) <1 0 0> <1 0 1> 0.028 204.8
C (mp-66) <1 0 0> <1 0 1> 0.028 204.8
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.031 179.2
InP (mp-20351) <1 0 0> <1 0 0> 0.037 179.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 -1> 0.037 154.3
Ni (mp-23) <1 0 0> <1 0 0> 0.044 224.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.044 224.4
ZnO (mp-2133) <1 0 0> <1 1 1> 0.047 103.3
WS2 (mp-224) <1 0 1> <1 0 1> 0.054 136.5
AlN (mp-661) <1 0 1> <0 0 1> 0.055 161.9
MoS2 (mp-1434) <1 0 1> <1 0 -1> 0.058 205.7
Ni (mp-23) <1 1 0> <1 1 1> 0.072 103.3
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.075 257.1
C (mp-48) <1 1 0> <0 0 1> 0.079 202.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.079 224.4
ZrO2 (mp-2858) <0 1 1> <1 1 -1> 0.079 279.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.080 161.9
InP (mp-20351) <1 1 0> <0 0 1> 0.081 202.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.081 283.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.085 44.9
TiO2 (mp-390) <1 1 0> <1 1 1> 0.086 103.3
CdWO4 (mp-19387) <1 1 0> <1 0 -1> 0.086 205.7
PbS (mp-21276) <1 1 0> <0 0 1> 0.087 202.3
CdS (mp-672) <1 1 1> <1 0 1> 0.094 204.8
Cu (mp-30) <1 1 0> <1 0 -1> 0.097 257.1
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.097 204.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.098 80.9
NdGaO3 (mp-3196) <0 1 0> <1 0 -1> 0.100 257.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.107 224.4
WS2 (mp-224) <1 0 0> <1 0 1> 0.110 136.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.113 202.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.117 314.1
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.121 257.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 -1> 0.122 154.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.125 323.7
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.132 204.8
MoS2 (mp-1434) <1 0 0> <1 0 -1> 0.134 205.7
BaTiO3 (mp-5986) <1 0 1> <1 0 -1> 0.140 205.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.140 202.3
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.146 202.3
NdGaO3 (mp-3196) <1 1 1> <1 0 -1> 0.148 205.7
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.150 310.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.152 283.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.157 224.4
Mg (mp-153) <1 0 1> <0 0 1> 0.157 202.3
WS2 (mp-224) <1 1 0> <1 0 -1> 0.159 154.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 -5 18 0 -8 0
-5 75 19 0 -8 0
18 19 57 0 16 0
0 0 0 36 0 -8
-8 -8 16 0 36 0
0 0 0 -8 0 11
Compliance Tensor Sij (10-12Pa-1)
15.3 3.9 -8.2 0 7.7 0
3.9 17 -9.3 0 8.7 0
-8.2 -9.3 27.6 0 -16 0
0 0 0 33 0 23.7
7.7 8.7 -16 0 38.5 0
0 0 0 23.7 0 111.2
Shear Modulus GV
28 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
2.99
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d
Final Energy/Atom
-2.9333 eV
Corrected Energy
-58.6666 eV
-58.6666 eV = -58.6666 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104785

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)