material

LiSn

ID:

mp-569073

DOI:

10.17188/1274920


Tags: Lithium tin (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.327 eV

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

Energy Above Hull / Atom
0.000 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
4.99 g/cm3

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

Decomposes To
Stable
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
P2/m [10]
Hall
-P 2y
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]
GaN (mp-804) <0 0 1> <1 0 0> 0.003 125.8
Al (mp-134) <1 0 0> <1 0 -1> 0.006 130.8
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.009 116.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.009 176.2
C (mp-48) <1 1 0> <1 0 0> 0.014 100.7
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.015 130.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.023 217.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.023 125.8
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.024 130.8
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.026 276.8
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.027 130.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.029 183.8
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.030 150.3
LiF (mp-1138) <1 1 1> <1 0 -1> 0.031 261.6
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.032 206.1
BN (mp-984) <0 0 1> <1 1 0> 0.033 231.8
NaCl (mp-22862) <1 1 0> <1 0 -1> 0.034 183.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.035 183.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.037 276.8
GaAs (mp-2534) <1 0 0> <1 0 -1> 0.038 130.8
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.040 211.8
AlN (mp-661) <1 1 1> <1 0 1> 0.040 168.9
NaCl (mp-22862) <1 1 1> <1 1 -1> 0.043 281.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.043 116.9
C (mp-48) <1 1 1> <1 0 -1> 0.045 235.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.046 83.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.048 226.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.048 334.1
LiGaO2 (mp-5854) <1 0 0> <1 0 -1> 0.049 104.6
GaN (mp-804) <1 0 0> <0 0 1> 0.055 16.7
BN (mp-984) <1 1 1> <1 0 0> 0.060 100.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.062 217.2
WSe2 (mp-1821) <1 1 1> <1 0 -1> 0.063 261.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.065 150.3
GaN (mp-804) <1 0 1> <1 0 0> 0.065 75.5
Au (mp-81) <1 0 0> <1 0 0> 0.066 176.2
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.066 250.6
Ge (mp-32) <1 0 0> <1 0 -1> 0.069 130.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.070 150.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.073 183.8
Cu (mp-30) <1 0 0> <0 0 1> 0.074 183.8
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.075 231.8
CsI (mp-614603) <1 1 0> <1 0 0> 0.075 176.2
BN (mp-984) <1 1 0> <1 0 0> 0.076 100.7
GaN (mp-804) <1 1 0> <0 0 1> 0.076 116.9
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.078 155.7
Mg (mp-153) <1 0 1> <1 0 0> 0.079 75.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.079 233.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.079 194.6
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.080 236.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 25 20 0 3 0
25 73 21 0 2 0
20 21 58 0 1 0
0 0 0 18 0 0
3 2 1 0 18 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
21.5 -5.6 -5.5 0 -2.6 0
-5.6 16.7 -4.1 0 -0.8 0
-5.5 -4.1 20.7 0 0.2 0
0 0 0 55.3 0 -1.3
-2.6 -0.8 0.2 0 56.8 0
0 0 0 -1.3 0 57.4
Shear Modulus GV
19 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d
Final Energy/Atom
-3.2858 eV
Corrected Energy
-19.7149 eV
-19.7149 eV = -19.7149 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104782

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)