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-2.814 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.448 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 282.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 338.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 338.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 186.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 282.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 338.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 154.0 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 186.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 169.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 282.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 338.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 282.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 282.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 338.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 225.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 154.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 154.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 119.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 282.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 282.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 282.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 282.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 154.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 282.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 169.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 338.5 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 338.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 338.5 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 169.2 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 225.7 |
C (mp-48) | <0 0 1> | <0 1 1> | 132.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 338.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 186.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 282.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 225.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 119.3 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 338.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 154.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 154.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 282.1 |
Au (mp-81) | <1 0 0> | <0 1 0> | 225.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 154.0 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 169.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 282.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 338.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 154.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 282.1 |
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 |
---|---|---|---|
Ca2B6O11 (mp-27657) | 0.4172 | 0.000 | 3 |
K5B19O31 (mp-554996) | 0.5139 | 0.000 | 3 |
Ag2B8O13 (mp-554873) | 0.5124 | 0.000 | 3 |
Ca(B3O5)2 (mp-558358) | 0.4039 | 0.000 | 3 |
KB5O8 (mp-12183) | 0.4037 | 0.000 | 3 |
Cs2K2B10O17 (mp-623787) | 0.6721 | 0.001 | 4 |
K3AlB8O15 (mp-561447) | 0.6437 | 0.000 | 4 |
Na2Tl2B10O17 (mp-554657) | 0.4969 | 0.000 | 4 |
Na2ZnB6O11 (mp-1020181) | 0.6807 | 0.003 | 4 |
Cs2Na2B10O17 (mp-559557) | 0.6260 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv B O |
Final Energy/Atom-7.6524 eV |
Corrected Energy-740.5359 eV
-740.5359 eV = -704.0168 eV (uncorrected energy) - 36.5191 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)