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
-0.504 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
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TmTa3 (mp-981251) 0.0000 0.351 2
V3Os (mp-866121) 0.0000 0.000 2
PrCd3 (mp-862755) 0.0000 0.000 2
EuCd3 (mp-864634) 0.0000 0.000 2
Mn3Al (mp-973149) 0.0000 0.076 2
LiInRh2 (mp-862775) 0.0000 0.006 3
Ti2VIr (mp-972238) 0.0000 0.001 3
LiEr2In (mp-976743) 0.0000 0.013 3
Er2NiOs (mp-867344) 0.0000 0.000 3
ScTaOs2 (mp-862699) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d Pt
Final Energy/Atom
-3.9745 eV
Corrected Energy
-15.8979 eV
-15.8979 eV = -15.8979 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)