Final Magnetic Moment0.561 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-1.734 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density8.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Si3(BiO3)4 + Bi2O3 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 181.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 181.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 181.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 181.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 181.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 181.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 181.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | 0.3067 | 0.000 | 3 |
Si(Bi3O5)4 (mp-23492) | 0.2675 | 0.007 | 3 |
Bi15PO25 (mp-685353) | 0.1857 | 0.009 | 3 |
Bi15AsO25 (mp-685318) | 0.1420 | 0.000 | 3 |
Co(Bi5O8)5 (mp-706332) | 0.3154 | 0.032 | 3 |
LiFePO4 (mp-766772) | 0.7057 | 0.087 | 4 |
CaZn2(PO4)2 (mp-18308) | 0.6941 | 0.000 | 4 |
KCuPO4 (mp-649472) | 0.6218 | 0.000 | 4 |
MnZnBiO5 (mvc-7842) | 0.6763 | 0.184 | 4 |
LiSnPO4 (mp-757106) | 0.6707 | 0.069 | 4 |
Bi19O30 (mp-773884) | 0.4655 | 0.050 | 2 |
Bi13O20 (mp-32597) | 0.7176 | 0.033 | 2 |
K2HS2NO6 (mp-679406) | 0.7430 | 0.067 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Bi O |
Final Energy/Atom-5.8784 eV |
Corrected Energy-1034.2787 eV
-1034.2787 eV = -964.0497 eV (uncorrected energy) - 70.2290 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)