Final Magnetic Moment0.041 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 eVThe 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Sn + Li5Sn2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.000 | 76.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.000 | 57.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.000 | 160.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.001 | 57.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.001 | 362.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.001 | 76.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.002 | 362.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 76.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.004 | 247.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.005 | 362.3 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.005 | 247.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.005 | 133.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.008 | 57.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.010 | 160.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.011 | 76.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.012 | 362.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.013 | 247.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.017 | 171.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.018 | 247.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.018 | 133.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.019 | 362.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.020 | 305.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.030 | 152.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.034 | 152.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.035 | 305.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.038 | 138.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.039 | 138.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.041 | 133.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.041 | 305.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.047 | 305.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.049 | 152.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.052 | 138.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.052 | 57.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.057 | 57.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.061 | 286.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.062 | 343.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.068 | 240.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.069 | 305.1 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.072 | 267.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.081 | 138.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.088 | 305.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.093 | 57.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.096 | 95.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.097 | 228.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.097 | 362.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.098 | 80.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.102 | 286.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.104 | 305.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.111 | 247.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.112 | 76.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
74 | 16 | -4 | 13 | 0 | 0 |
16 | 74 | -4 | -13 | 0 | 0 |
-4 | -4 | 103 | 0 | 0 | 0 |
13 | -13 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 13 |
0 | 0 | 0 | 0 | 13 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.2 | -7 | 0.4 | -17.6 | 0 | 0 |
-7 | 18.2 | 0.4 | 17.6 | 0 | 0 |
0.4 | 0.4 | 9.8 | 0 | 0 | 0 |
-17.6 | 17.6 | 0 | 76.9 | 0 | 0 |
0 | 0 | 0 | 0 | 76.9 | -35.3 |
0 | 0 | 0 | 0 | -35.3 | 50.3 |
Shear Modulus GV30 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy3.14 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.2721 | 0.247 | 3 |
Li8Al3Si5 (mp-30134) | 0.2673 | 0.208 | 3 |
NaY2In (mp-635327) | 0.2928 | 0.496 | 3 |
CaInHg2 (mp-867201) | 0.2893 | 0.000 | 3 |
TaTcPb2 (mp-632176) | 0.2891 | 0.977 | 3 |
VFeCoGe (mp-1063914) | 0.3212 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.3212 | 0.236 | 4 |
TiFeCoSi (mp-998971) | 0.3212 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.3212 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.3212 | 0.211 | 4 |
Li8Pb3 (mp-27587) | 0.1721 | 0.000 | 2 |
Li5Sn2 (mp-30766) | 0.1181 | 0.000 | 2 |
BiF3 (mp-557466) | 0.1786 | 0.268 | 2 |
Na3Hg (mp-29551) | 0.1821 | 0.031 | 2 |
Fe2Si (mp-22787) | 0.2130 | 0.003 | 2 |
Cu (mp-998890) | 0.3212 | 0.037 | 1 |
Kr (mp-974400) | 0.3212 | 0.002 | 1 |
H2 (mp-632250) | 0.3212 | 0.000 | 1 |
Ge (mp-998883) | 0.3212 | 0.340 | 1 |
S (mp-1063988) | 0.3160 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d |
Final Energy/Atom-2.8853 eV |
Corrected Energy-51.9359 eV
-51.9359 eV = -51.9359 eV (uncorrected energy)
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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)