Final Magnetic Moment0.001 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-0.906 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.190 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiS2 + Al2S3 |
Band Gap0.235 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 MauguinCcce [68] |
HallC 2 2 1bc |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
Al (mp-134) | <1 1 0> | <0 0 1> | 210.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 105.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 105.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 105.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 105.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 105.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 105.2 |
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 |
---|---|---|---|
Al5(BiS4)3 (mvc-12090) | 0.5664 | 0.181 | 3 |
Al5(BiSe4)3 (mvc-12088) | 0.6555 | 0.147 | 3 |
Al4(BiSe4)3 (mvc-12845) | 0.6515 | 0.186 | 3 |
MnPO4 (mp-540146) | 0.6483 | 0.607 | 3 |
MnPO4 (mp-695774) | 0.6339 | 0.607 | 3 |
LiCrPO4 (mp-761396) | 0.7101 | 0.319 | 4 |
Ca2Al2SiO7 (mp-677549) | 0.6213 | 0.310 | 4 |
Sb2S5 (mvc-15221) | 0.6258 | 0.034 | 2 |
Na3P11 (mp-473) | 0.7255 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Bi S |
Final Energy/Atom-4.5027 eV |
Corrected Energy-374.0477 eV
-374.0477 eV = -342.2016 eV (uncorrected energy) - 31.8461 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)