material
Bi2O3
ID:
mp-22891
DOI:
10.17188/1183579
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.360 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| 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 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cd3P2 (mp-21185) | 0.0012 | 0.214 | 2 |
| Pu2O3 (mp-33216) | 0.0028 | 0.113 | 2 |
| Mg3P2 (mp-8085) | 0.0027 | 0.187 | 2 |
| Zn3As2 (mp-7845) | 0.0029 | 0.159 | 2 |
| Ag2O3 (mp-11872) | 0.0022 | 0.185 | 2 |
| CeSbO3 (mp-38685) | 0.4763 | 0.456 | 3 |
| CaSnS3 (mp-866471) | 0.6883 | 0.317 | 3 |
| Li2CuS2 (mp-754086) | 0.7313 | 0.094 | 3 |
| Li5GaO4 (mp-37207) | 0.5121 | 0.175 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: O Bi |
Final Energy/Atom-5.3929 eV |
Corrected Energy-58.1427 eV
-58.1427 eV = -53.9289 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 168809
- 27150
- 37367
Submitted by
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)