material

Li5Sn2

ID:

mp-30766

DOI:

10.17188/1205126


Tags: Lithium tin (5/2)

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
-0.396 eV

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

Energy Above Hull / Atom
0.005 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
3.56 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
0.145 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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 1 1> <0 0 1> 0.002 250.4
Ge (mp-32) <1 0 0> <0 0 1> 0.002 365.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.003 77.0
Ge (mp-32) <1 1 1> <0 0 1> 0.005 57.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 57.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 57.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.018 308.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.019 154.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.019 57.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.019 308.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.019 288.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.020 269.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.028 186.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.028 77.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.028 186.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.030 186.7
Ni (mp-23) <1 1 0> <1 0 0> 0.031 280.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.032 57.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.033 250.4
Au (mp-81) <1 1 1> <0 0 1> 0.033 365.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.035 77.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.035 134.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.037 308.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.038 77.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.045 134.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.045 280.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.046 308.1
BN (mp-984) <0 0 1> <0 0 1> 0.046 134.8
C (mp-66) <1 1 0> <1 0 1> 0.048 286.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.050 134.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.057 308.1
Al (mp-134) <1 1 1> <0 0 1> 0.060 250.4
Ag (mp-124) <1 1 1> <0 0 1> 0.069 365.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.075 154.1
GaN (mp-804) <0 0 1> <0 0 1> 0.079 173.3
Mg (mp-153) <1 0 0> <0 0 1> 0.079 250.4
InP (mp-20351) <1 1 1> <0 0 1> 0.080 250.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.086 327.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.086 154.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.087 365.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.088 231.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.093 231.1
GaN (mp-804) <1 0 0> <0 0 1> 0.107 250.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.108 231.1
Mg (mp-153) <1 1 1> <0 0 1> 0.111 365.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.112 186.7
Ni (mp-23) <1 1 1> <0 0 1> 0.115 250.4
AlN (mp-661) <1 0 1> <0 0 1> 0.115 327.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.117 346.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.120 308.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 13 0 13 0 0
13 73 0 -13 0 0
0 0 105 -0 0 0
13 -13 -0 17 0 0
0 0 0 0 17 13
0 0 0 0 13 30
Compliance Tensor Sij (10-12Pa-1)
17.9 -6.3 0 -18.3 0 0
-6.3 17.9 0 18.3 0 0
0 0 9.5 0 0 0
-18.3 18.3 0 86.3 0 0
0 0 0 0 86.3 -36.6
0 0 0 0 -36.6 48.5
Shear Modulus GV
29 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
3.36
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d
Final Energy/Atom
-2.9049 eV
Corrected Energy
-20.3342 eV
-20.3342 eV = -20.3342 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104783

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)