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-2.600 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. |
Density1.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.082 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <0 0 1> | 257.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 278.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 206.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 278.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 148.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 126.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 257.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 308.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 257.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 206.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 257.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 231.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 308.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 257.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 257.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 309.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 154.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 206.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 154.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 206.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 154.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 308.2 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 137.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 309.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 257.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 126.3 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 257.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 185.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 206.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 154.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 257.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 137.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 51.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 257.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 206.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 309.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 185.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 257.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 309.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 309.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 308.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb(BO2)5 (mp-779261) | 0.6721 | 0.067 | 3 |
Bi2B8O15 (mp-542931) | 0.6885 | 0.000 | 3 |
AgBO2 (mp-559803) | 0.7372 | 0.010 | 3 |
Co2C2O7 (mp-762895) | 0.7460 | 0.258 | 3 |
B5SbO10 (mp-779174) | 0.6339 | 0.098 | 3 |
B5H4NO10 (mp-721905) | 0.6240 | 0.386 | 4 |
CrB3(HO3)3 (mp-780501) | 0.5959 | 0.051 | 4 |
CsB5(H2O3)4 (mp-23742) | 0.6162 | 0.000 | 4 |
NaB5(H2O5)2 (mp-721294) | 0.6283 | 0.000 | 4 |
B3H3SeO9 (mp-778385) | 0.6175 | 0.024 | 4 |
LiCrB3(HO3)3 (mp-779835) | 0.5879 | 0.098 | 5 |
LiMnB3(HO3)3 (mp-779852) | 0.5760 | 0.117 | 5 |
LiB3P(HO3)3 (mp-850414) | 0.4848 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv B H O |
Final Energy/Atom-7.3056 eV |
Corrected Energy-522.0629 eV
-522.0629 eV = -496.7805 eV (uncorrected energy) - 25.2824 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)