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-2.196 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density7.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiOF |
Band Gap3.314 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 MauguinR3m [166] |
Hall-R 3 2" |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 164.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 219.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 260.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 123.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 288.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 137.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 370.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 315.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 247.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 219.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 315.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 329.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 343.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 288.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 260.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 260.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 343.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 356.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 189.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 260.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 329.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 247.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 178.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 260.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 96.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 288.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 274.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 301.9 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O F |
Final Energy/Atom-5.3818 eV |
Corrected Energy-33.6954 eV
-33.6954 eV = -32.2909 eV (uncorrected energy) - 1.4046 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)