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-1.763 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3OF + SO2 + YF3 + CO2 |
Band Gap5.944 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 180.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 104.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 164.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 180.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 164.5 |
Si (mp-149) | <1 1 0> | <1 0 0> | 208.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 194.6 |
Si (mp-149) | <1 0 0> | <1 1 0> | 180.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 104.0 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 104.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 164.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 180.2 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 208.1 |
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 |
---|---|---|---|
LaH9(SO6)2 (mp-762358) | 0.7364 | 0.000 | 4 |
SrH4(SO4)3 (mp-757723) | 0.7153 | 0.000 | 4 |
RbSmH8(SO6)2 (mp-695906) | 0.6783 | 0.000 | 5 |
TbH12S2NO12 (mp-733998) | 0.6516 | 0.017 | 5 |
GdH7C2SO8 (mp-559733) | 0.6011 | 0.030 | 5 |
La2H22S6N6O23 (mp-759211) | 0.6153 | 0.083 | 5 |
NdH12S2NO12 (mp-605694) | 0.6596 | 0.009 | 5 |
NdH18C3S3(O2F)9 (mp-543032) | 0.2879 | 0.141 | 6 |
HoH18C3S3(O2F)9 (mp-541101) | 0.1171 | 0.138 | 6 |
LuH18C3S3(O2F)9 (mp-540955) | 0.2209 | 0.135 | 6 |
LaH18C3S3(O2F)9 (mp-540953) | 0.2883 | 0.137 | 6 |
GdH18C3S3(O2F)9 (mp-707824) | 0.2684 | 0.127 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv H C S O F |
Final Energy/Atom-5.4571 eV |
Corrected Energy-603.5999 eV
Uncorrected energy = -567.5339 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-0.462 eV/atom x 18.0 atoms) = -8.3160 eV
Corrected energy = -603.5999 eV
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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)