Final Magnetic Moment0.002 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-2.953 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.545 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 MauguinP4122 [91] |
HallP 4w 2c |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 233.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 76.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 116.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 116.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 306.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 230.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 306.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 306.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 306.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 306.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 182.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 153.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 76.7 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 153.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 153.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 76.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 165.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 306.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 230.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 165.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 76.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 153.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 306.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 230.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 306.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 153.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 230.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 76.7 |
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 |
---|---|---|---|
K5B19O31 (mp-554996) | 0.4790 | 0.000 | 3 |
Ag2B8O13 (mp-554873) | 0.5128 | 0.000 | 3 |
Ca(B3O5)2 (mp-558358) | 0.4445 | 0.000 | 3 |
CsB9O13 (mp-531006) | 0.5158 | 0.101 | 3 |
KB5O8 (mp-12183) | 0.5163 | 0.000 | 3 |
CsAg2(B5O8)3 (mp-679997) | 0.5506 | 0.000 | 4 |
Cs2K2B10O17 (mp-623787) | 0.6452 | 0.001 | 4 |
Na2Tl2B10O17 (mp-554657) | 0.5276 | 0.000 | 4 |
CsGeB3O7 (mp-558804) | 0.6185 | 0.000 | 4 |
Cs2Na2B10O17 (mp-559557) | 0.6682 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv B O |
Final Energy/Atom-7.9783 eV |
Corrected Energy-738.6059 eV
-738.6059 eV = -702.0868 eV (uncorrected energy) - 36.5191 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)