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-2.390 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd2B2O5 + CdB4O7 |
Band Gap2.732 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 117.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 181.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 181.3 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 181.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 137.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 137.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 137.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 117.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.9 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 181.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 137.9 |
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 |
---|---|---|---|
Ca(BO2)2 (mp-3417) | 0.5477 | 0.013 | 3 |
RbCO3 (mp-31271) | 0.7061 | 0.064 | 3 |
Ba(BO2)2 (mp-5730) | 0.3397 | 0.000 | 3 |
CeBN2 (mp-29595) | 0.6252 | 0.070 | 3 |
LaBN2 (mp-29597) | 0.7037 | 0.002 | 3 |
KHCO3 (mp-634431) | 0.7307 | 0.000 | 4 |
CsBa(BO2)3 (mp-556936) | 0.7376 | 0.003 | 4 |
SrBNO (mp-554759) | 0.7199 | 0.029 | 4 |
H4C(N2O)2 (mp-707535) | 0.7074 | 0.275 | 4 |
CeB2ClO4 (mp-556519) | 0.7263 | 0.020 | 4 |
CO2 (mp-995198) | 0.7441 | 0.319 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd B O |
Final Energy/Atom-6.8566 eV |
Corrected Energy-304.8320 eV
-304.8320 eV = -287.9770 eV (uncorrected energy) - 16.8550 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)