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-0.938 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Sb + Li2S |
Band Gap0.783 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 272.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 291.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 157.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 97.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 237.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 314.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 291.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 109.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 272.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 340.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 272.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 272.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 236.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 272.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 163.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 327.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 283.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 236.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 218.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 314.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 158.3 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 291.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 225.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 327.5 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 291.9 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 158.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 314.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 283.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 237.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 218.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 157.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 163.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 170.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 314.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 163.7 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 283.7 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 225.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 316.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 291.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 292.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 170.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 340.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 292.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 292.2 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaMg6Fe (mp-1099278) | 0.6427 | 0.391 | 3 |
Ce7(GePd2)2 (mp-683992) | 0.5362 | 0.201 | 3 |
Mg6ZrB (mp-1022493) | 0.5750 | 0.514 | 3 |
SrLa5F17 (mp-675492) | 0.5645 | 0.023 | 3 |
Na6TlSb4 (mp-542387) | 0.5595 | 0.049 | 3 |
Mg4Si3 (mp-1074279) | 0.5653 | 0.178 | 2 |
Mg4Si3 (mp-1074350) | 0.5659 | 0.210 | 2 |
Mg4Si3 (mp-1074526) | 0.4597 | 0.167 | 2 |
ZrCu (mp-1080022) | 0.4766 | 0.022 | 2 |
Nd2Sn3 (mp-30290) | 0.5119 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb S |
Final Energy/Atom-3.3871 eV |
Corrected Energy-97.4917 eV
-97.4917 eV = -94.8378 eV (uncorrected energy) - 2.6538 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)