Final Magnetic Moment0.002 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-2.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsB9O14 + B6O + CsB5O8 |
Band Gap3.124 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 MauguinP4122 [91] |
HallP 4w 2c |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 121.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 171.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 263.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 121.2 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 149.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 87.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 121.2 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 149.7 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 149.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 87.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 263.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 149.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 171.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 175.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 263.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 87.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 121.2 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 149.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 263.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 263.3 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 149.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 263.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 87.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 242.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 149.7 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 171.4 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 242.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 87.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 87.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 263.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 121.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 263.3 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 263.3 |
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 |
---|---|---|---|
BaB8O13 (mp-27794) | 0.5158 | 0.000 | 3 |
Ag2B8O13 (mp-554873) | 0.4698 | 0.000 | 3 |
CsB5O8 (mp-581194) | 0.4629 | 0.000 | 3 |
B5SbO10 (mp-779174) | 0.5296 | 0.098 | 3 |
RbB5O8 (mp-561814) | 0.5015 | 0.000 | 3 |
CsAg2(B5O8)3 (mp-679997) | 0.5829 | 0.000 | 4 |
Cs2K2B10O17 (mp-623787) | 0.6246 | 0.001 | 4 |
Na2Tl2B10O17 (mp-554657) | 0.6235 | 0.000 | 4 |
CsGeB3O7 (mp-558804) | 0.5448 | 0.000 | 4 |
Cs2Na2B10O17 (mp-559557) | 0.7197 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv B O |
Final Energy/Atom-7.7129 eV |
Corrected Energy-746.1048 eV
-746.1048 eV = -709.5857 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)