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-2.912 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK5B19O31 + K2B4O7 + BeO |
Band Gap4.833 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 1 0> | 332.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 332.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 265.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 265.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 265.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 101.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 332.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 260.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 332.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 332.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 126.4 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 199.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 101.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 101.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 332.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 252.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 202.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 332.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 126.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 332.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 265.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 265.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 202.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 252.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 332.2 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 199.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 202.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 126.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 332.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 332.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 260.1 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 332.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 126.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 260.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 202.9 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 -1> | 260.1 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 1> | 242.5 |
Si (mp-149) | <1 1 0> | <1 0 0> | 126.4 |
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 |
---|---|---|---|
NaB3O5 (mp-557406) | 0.7351 | 0.000 | 3 |
Ag2B8O13 (mp-554873) | 0.6982 | 0.000 | 3 |
Ca(B3O5)2 (mp-558358) | 0.7078 | 0.000 | 3 |
Na2B8O13 (mp-542300) | 0.7304 | 0.000 | 3 |
Bi3B7O12 (mp-768969) | 0.7253 | 0.078 | 3 |
CsAg2(B5O8)3 (mp-679997) | 0.6802 | 0.000 | 4 |
K3AlB8O15 (mp-561447) | 0.6779 | 0.000 | 4 |
SrAgB7O12 (mp-554259) | 0.6999 | 0.000 | 4 |
RbBe2B3O7 (mp-1020621) | 0.7271 | 0.014 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Be_sv B O |
Final Energy/Atom-7.3939 eV |
Corrected Energy-606.2228 eV
-606.2228 eV = -576.7266 eV (uncorrected energy) - 29.4962 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)