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-2.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBHO2 |
Band Gap7.074 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 MauguinP43n [218] |
HallP 4n 2 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 138.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 240.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 240.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 226.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 113.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 160.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 113.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 160.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.2 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 226.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 240.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 160.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 226.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 240.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.2 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 226.9 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 226.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 160.4 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 240.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 113.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 113.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 160.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 138.9 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VCuO3 (mp-614005) | 0.7433 | 0.075 | 3 |
LiHSeO3 (mp-23843) | 0.5271 | 0.000 | 4 |
BeH8SO8 (mp-23996) | 0.4869 | 0.000 | 4 |
LiMnPO4 (mp-766734) | 0.5359 | 0.099 | 4 |
LiMnPO4 (mp-765890) | 0.5419 | 0.052 | 4 |
LiP(HO2)2 (mp-24610) | 0.4783 | 0.000 | 4 |
H8CS(NO)4 (mp-690771) | 0.7338 | 0.067 | 5 |
Zn8B4H3O15F (mp-676956) | 0.7479 | 0.016 | 5 |
NaZnSiHO4 (mp-699219) | 0.7423 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H O |
Final Energy/Atom-6.9003 eV |
Corrected Energy-696.1368 eV
-696.1368 eV = -662.4269 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)