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-1.935 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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 ToBHO2 + H2SeO4 + B2O3 |
Band Gap3.239 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 166.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 106.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 166.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 166.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 166.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 127.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 127.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 166.6 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 213.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 213.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 166.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 255.7 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 166.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 213.7 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 166.6 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 166.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 213.7 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 166.6 |
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 |
---|---|---|---|
KB5O8 (mp-648384) | 0.5213 | 0.313 | 3 |
P2H8O9 (mp-27141) | 0.5835 | 0.002 | 3 |
PH3O4 (mp-23902) | 0.5796 | 0.000 | 3 |
PH3O4 (mp-626450) | 0.5284 | 0.014 | 3 |
PH3O4 (mp-626449) | 0.5226 | 0.011 | 3 |
B5H4NO10 (mp-721905) | 0.5884 | 0.386 | 4 |
K2B4H8O11 (mp-721901) | 0.5357 | 0.000 | 4 |
CrB3(HO3)3 (mp-780501) | 0.3435 | 0.051 | 4 |
CsB5(H2O3)4 (mp-23742) | 0.5666 | 0.000 | 4 |
CaB5H3O10 (mp-757666) | 0.5855 | 0.013 | 4 |
LiCrB3(HO3)3 (mp-779835) | 0.3535 | 0.098 | 5 |
PH7CN2O5 (mp-542041) | 0.4899 | 0.023 | 5 |
LiMnB3(HO3)3 (mp-779852) | 0.3260 | 0.117 | 5 |
LiB3H3SeO9 (mp-849266) | 0.5612 | 0.090 | 5 |
LiB3P(HO3)3 (mp-850414) | 0.4833 | 0.000 | 5 |
ZnPH5C2N4O3 (mp-766269) | 0.5786 | 0.090 | 6 |
AgBH8C4(N2F)4 (mp-759882) | 0.6543 | 0.077 | 6 |
NaLiSiB3HO8 (mp-558267) | 0.6961 | 0.000 | 6 |
KPH5C2S2(NO)3 (mp-541083) | 0.7482 | 0.077 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H Se O |
Final Energy/Atom-6.4017 eV |
Corrected Energy-869.9864 eV
-869.9864 eV = -819.4215 eV (uncorrected energy) - 50.5649 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)