material

Li2SnPt

ID:

mp-866202

DOI:

10.17188/1311465


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
-0.500 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
8.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.158 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WS2 (mp-224) <1 0 0> <1 0 0> -0.115 273.2
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.113 273.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.079 351.3
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.077 195.2
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.076 273.2
Te2W (mp-22693) <1 0 0> <1 0 0> -0.037 195.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.037 234.2
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.028 195.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.013 273.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 351.3
Ni (mp-23) <1 1 0> <1 1 0> 0.001 331.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 351.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 195.2
Ag (mp-124) <1 0 0> <1 0 0> 0.001 156.1
Ag (mp-124) <1 1 0> <1 1 0> 0.002 220.8
Au (mp-81) <1 0 0> <1 0 0> 0.003 156.1
Au (mp-81) <1 1 0> <1 1 0> 0.004 220.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.004 312.2
Au (mp-81) <1 1 1> <1 1 1> 0.004 270.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.004 202.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.005 220.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.007 110.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.008 202.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 117.1
Cu (mp-30) <1 1 0> <1 1 0> 0.011 55.2
AlN (mp-661) <0 0 1> <1 0 0> 0.012 273.2
Cu (mp-30) <1 1 1> <1 1 1> 0.012 67.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.014 165.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.014 39.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.016 165.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.017 202.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.017 156.1
Mg (mp-153) <0 0 1> <1 1 1> 0.017 270.4
Mg (mp-153) <1 0 0> <1 1 0> 0.018 165.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.018 55.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.018 165.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.019 67.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.019 165.6
GaN (mp-804) <0 0 1> <1 0 0> 0.021 312.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.023 67.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.024 67.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.025 270.4
C (mp-48) <0 0 1> <1 0 0> 0.026 273.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.027 331.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.027 39.0
Cu (mp-30) <1 0 0> <1 1 0> 0.031 276.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.033 276.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.033 55.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.034 331.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.035 67.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 79 79 0 0 0
79 56 79 0 0 0
79 79 56 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
-27.3 16 16 0 0 0
16 -27.3 16 0 0 0
16 16 -27.3 0 0 0
0 0 0 18.1 0 0
0 0 0 0 18.1 0
0 0 0 0 0 18.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
-42 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
-7 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
-8.38
Poisson's Ratio
0.55

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d Pt
Final Energy/Atom
-3.9705 eV
Corrected Energy
-15.8819 eV
-15.8819 eV = -15.8819 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)