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-1.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.362 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. |
Density8.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 |
Band Gap0.000 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 MauguinPn3m [224] |
HallP 4n 2 3 1n |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 216.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 353.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 162.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 187.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 353.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 54.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 54.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 216.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 249.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 216.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 218.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 249.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 343.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 309.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 218.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 156.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 31.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 44.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 218.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 156.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 54.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 220.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 249.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 309.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 309.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 156.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 265.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 249.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 281.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 216.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 249.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
177 | 76 | 76 | 0 | 0 | 0 |
76 | 177 | 76 | 0 | 0 | 0 |
76 | 76 | 177 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 7.6 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 96.2 | 0 | 0 |
0 | 0 | 0 | 0 | 96.2 | 0 |
0 | 0 | 0 | 0 | 0 | 96.2 |
Shear Modulus GV26 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy3.69 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeSbO3 (mp-38685) | 0.4604 | 0.458 | 3 |
Li2CuS2 (mp-754086) | 0.6809 | 0.094 | 3 |
Li2FeS2 (mp-756187) | 0.7492 | 0.116 | 3 |
Li5GaO4 (mp-37207) | 0.5374 | 0.194 | 3 |
CaSnS3 (mp-866471) | 0.6951 | 0.318 | 3 |
Zn3P2 (mp-7846) | 0.0000 | 0.183 | 2 |
Zn3As2 (mp-7845) | 0.0000 | 0.163 | 2 |
Mg3As2 (mp-7844) | 0.0000 | 0.164 | 2 |
Mg3P2 (mp-8085) | 0.0000 | 0.187 | 2 |
Cd3As2 (mp-10762) | 0.0000 | 0.161 | 2 |
Ta (mp-1095086) | 0.7315 | 1.329 | 1 |
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-5.3925 eV |
Corrected Energy-58.1390 eV
-58.1390 eV = -53.9252 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)