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-2.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB2O3 + Sb2O3 |
Band Gap3.776 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 325.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 295.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 189.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 260.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 260.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 185.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 188.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.1 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 131.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 336.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 196.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 227.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 227.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 149.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 210.6 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 262.6 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 210.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 158.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 131.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 264.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 313.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 227.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 264.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 252.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 196.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.1 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 195.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 188.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 196.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 261.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 336.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 112.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 193.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 222.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 215.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 115.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 260.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 242.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.1 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 262.6 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 -1> | 328.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 193.0 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 196.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 115.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 52.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(BO2)2 (mp-780282) | 0.7306 | 0.095 | 3 |
MnCO3 (mp-690525) | 0.7351 | 0.081 | 3 |
Ag3BO3 (mp-27816) | 0.5943 | 0.068 | 3 |
BSbO3 (mp-755829) | 0.3969 | 0.047 | 3 |
SnPO3 (mp-1095139) | 0.7164 | 0.311 | 3 |
H9C2N7O6 (mp-734137) | 0.7139 | 0.262 | 4 |
H5CN3O4 (mp-24232) | 0.7237 | 0.211 | 4 |
H4C(N2O)2 (mp-707535) | 0.7329 | 0.275 | 4 |
H4CS(NO)3 (mp-721301) | 0.6971 | 0.321 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Sb O |
Final Energy/Atom-6.9451 eV |
Corrected Energy-73.6651 eV
-73.6651 eV = -69.4514 eV (uncorrected energy) - 4.2137 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)