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-1.013 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.638 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. |
Density8.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 |
Band Gap0.615 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 245.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 238.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 247.1 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 224.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 345.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 81.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 296.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 163.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 239.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 169.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 197.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 163.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 245.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 225.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 282.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 289.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 163.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 345.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 282.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 296.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 175.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 282.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 195.1 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 87.9 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 65.0 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 310.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 257.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 169.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 282.1 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 195.1 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 195.1 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 224.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 163.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 218.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 345.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 282.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 195.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 245.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 119.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 163.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 169.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 163.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 291.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 298.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 239.1 |
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 |
---|---|---|---|
Ti5Sb5O17 (mp-771317) | 0.5535 | 0.105 | 3 |
Hg3TeBr4 (mp-29097) | 0.6032 | 0.000 | 3 |
BiTeO4 (mp-675724) | 0.6366 | 0.617 | 3 |
Sb4O5F2 (mp-759602) | 0.6216 | 0.043 | 3 |
Sr3B3N5 (mp-1029490) | 0.6438 | 0.107 | 3 |
Co5Te4(BrO6)2 (mp-698579) | 0.6975 | 0.064 | 4 |
KNa2AlH6 (mp-600151) | 0.6599 | 0.155 | 4 |
Na2Te4MoO12 (mp-559249) | 0.6845 | 0.000 | 4 |
Li3V(TeO3)4 (mp-771850) | 0.4614 | 0.071 | 4 |
Na3NbAs2O9 (mp-565593) | 0.6949 | 0.696 | 4 |
Al4C3 (mp-743752) | 0.7497 | 0.585 | 2 |
BaCu2Te2(ClO3)2 (mp-554401) | 0.7234 | 0.009 | 5 |
CaCo2Te3(ClO4)2 (mp-646538) | 0.7329 | 0.068 | 5 |
Ba2Tl2Zn2Sn3O10 (mvc-2762) | 0.7454 | 0.361 | 5 |
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-5.4500 eV |
Corrected Energy-110.7522 eV
-110.7522 eV = -109.0004 eV (uncorrected energy) - 1.7518 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)