Final Magnetic Moment0.001 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-1.544 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density8.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 |
Band Gap1.305 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 254.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 223.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 223.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 290.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 262.7 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 166.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 195.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 223.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 223.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 116.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 203.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.3 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 136.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 175.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 145.9 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 237.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 267.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 208.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 163.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 187.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 208.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 223.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 290.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 111.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 166.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 196.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 223.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 195.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 53.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 93.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 87.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 236.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 291.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 307.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 136.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 254.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 245.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 167.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 251.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 163.4 |
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Explore more synthesis descriptions for materials of composition Bi2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.6475 eV |
Corrected Energy-30.3443 eV
-30.3443 eV = -28.2374 eV (uncorrected energy) - 2.1069 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)