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-2.502 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + Si3(BiO3)4 + Bi2O3 |
Band Gap2.949 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 249.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 265.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 249.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 249.2 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 166.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 265.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 265.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 249.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 88.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 166.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 265.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 249.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 249.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 166.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 249.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 265.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 265.9 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 1> | 169.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 249.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 88.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 265.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 88.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 121.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 249.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 265.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 88.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 143.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 166.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 265.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si Bi O |
Final Energy/Atom-6.5315 eV |
Corrected Energy-388.2376 eV
-388.2376 eV = -365.7644 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
|
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)