material
ZnBi2O5
ID:
mvc-7459
DOI:
10.17188/1322625
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-1.523 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density7.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + ZnO |
Band Gap0.226 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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
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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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 92.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 168.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 57.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 276.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 288.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 92.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 108.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 276.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 276.4 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 184.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 276.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 288.2 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 177.6 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 276.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 92.1 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 184.2 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 191.6 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 230.6 |
| TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 276.4 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.6 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 276.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 230.6 |
| C (mp-66) | <1 1 0> | <0 0 1> | 288.2 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 191.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 92.1 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 92.1 |
| GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 108.7 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 172.9 |
| TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 92.1 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 108.7 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 191.6 |
| InSb (mp-20012) | <1 1 0> | <0 1 0> | 184.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 172.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 115.3 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 172.9 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 57.6 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 172.9 |
| MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 172.9 |
| Au (mp-81) | <1 0 0> | <0 1 0> | 276.4 |
| C (mp-48) | <0 0 1> | <0 1 0> | 184.2 |
| C (mp-48) | <1 0 1> | <0 1 0> | 276.4 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 276.4 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.2 |
| ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 276.4 |
| CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 177.6 |
| CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 172.9 |
| YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 168.0 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 288.2 |
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 |
|---|---|---|---|
| LiFe2F5 (mp-777684) | 0.6911 | 0.078 | 3 |
| Li5NiO4 (mp-779850) | 0.6656 | 0.091 | 3 |
| Na2FeO2 (mp-777915) | 0.6950 | 0.071 | 3 |
| MgBi2O5 (mvc-7429) | 0.5607 | 0.029 | 3 |
| CdTeO3 (mp-28290) | 0.6405 | 0.000 | 3 |
| TaNb2Zn2O8 (mvc-10) | 0.6431 | 0.120 | 4 |
| MgAgBiO5 (mvc-7448) | 0.6724 | 0.156 | 4 |
| MgSnBiO5 (mvc-7443) | 0.6254 | 0.110 | 4 |
| MgTiBiO5 (mvc-7422) | 0.6819 | 0.125 | 4 |
| Li3V4(OF3)3 (mp-766144) | 0.6900 | 0.071 | 4 |
| Sr2AlCu2BiO7 (mvc-306) | 0.7223 | 0.103 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.3062 eV |
Corrected Energy-367.6907 eV
-367.6907 eV = -339.5991 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)