Final Magnetic Moment0.000 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-0.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density1.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi12Si7 + Li7Si3 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 311.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 327.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 196.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 278.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 160.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 344.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 344.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 114.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 16.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 327.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 160.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 344.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 240.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 278.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 131.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 180.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 32.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 311.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 245.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 212.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 196.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 114.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 196.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 311.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 21 | 5 | 3 | 0 | 0 |
21 | 68 | 5 | -3 | 0 | 0 |
5 | 5 | 102 | 0 | 0 | 0 |
3 | -3 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 3 |
0 | 0 | 0 | 0 | 3 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.5 | -5.2 | -0.5 | -2.7 | 0 | 0 |
-5.2 | 16.5 | -0.5 | 2.7 | 0 | 0 |
-0.5 | -0.5 | 9.8 | 0 | 0 | 0 |
-2.7 | 2.7 | 0 | 47.5 | 0 | 0 |
0 | 0 | 0 | 0 | 47.5 | -5.3 |
0 | 0 | 0 | 0 | -5.3 | 43.5 |
Shear Modulus GV27 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si |
Final Energy/Atom-3.2941 eV |
Corrected Energy-19.7644 eV
-19.7644 eV = -19.7644 eV (uncorrected energy)
|
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)