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-0.283 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.357 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 1 0> | 128.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 257.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 128.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 257.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 90.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 272.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 257.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 157.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 272.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 90.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 128.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 181.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 257.2 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 157.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 181.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 157.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 272.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 157.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 128.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 257.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 257.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 181.9 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 257.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 257.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 128.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 272.8 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 157.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 128.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 128.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 157.5 |
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 |
---|---|---|---|
Li2AgSn (mp-567347) | 0.0000 | 0.000 | 3 |
GdInCu2 (mp-614489) | 0.0000 | 1.311 | 3 |
TmInAu2 (mp-568830) | 0.0000 | 0.000 | 3 |
YInPd2 (mp-568880) | 0.0000 | 0.000 | 3 |
GdMg2Ag (mp-573604) | 0.0000 | 1.384 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Fe3Si (mp-2199) | 0.0000 | 0.000 | 2 |
Li3Au (mp-11247) | 0.0000 | 0.000 | 2 |
Cu3Sb (mp-2002) | 0.0000 | 0.181 | 2 |
Br3N (mp-36891) | 0.0000 | 1.873 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Bi |
Final Energy/Atom-1.9266 eV |
Corrected Energy-7.7064 eV
-7.7064 eV = -7.7064 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)