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 OrderingNon-magnetic |
Formation Energy / Atom-3.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 0 0> | 189.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 145.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 182.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 145.6 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 182.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 189.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 145.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 109.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 189.8 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 182.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 145.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 109.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 182.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 145.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 145.6 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 182.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 189.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 145.6 |
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 |
---|---|---|---|
AlNi(WO4)2 (mvc-613) | 0.5439 | 0.231 | 4 |
LaCrNiO6 (mvc-10039) | 0.4941 | 0.254 | 4 |
AlNi(WO4)2 (mvc-16235) | 0.5398 | 0.230 | 4 |
Ba6Ti7(Sb3O14)3 (mp-773058) | 0.2071 | 0.044 | 4 |
Ba6Ti7Nb9O42 (mp-773061) | 0.1234 | 0.002 | 4 |
WF5 (mvc-14167) | 0.6496 | 0.019 | 2 |
V6O13 (mp-566482) | 0.6243 | 0.050 | 2 |
V6O13 (mp-19457) | 0.6505 | 0.023 | 2 |
Mn2F7 (mp-765268) | 0.6591 | 0.015 | 2 |
V6O13 (mp-715617) | 0.6564 | 0.045 | 2 |
MgMoF5 (mvc-3750) | 0.4857 | 0.065 | 3 |
MgWF5 (mvc-3748) | 0.5479 | 0.114 | 3 |
MgSnF5 (mvc-3429) | 0.5384 | 0.171 | 3 |
K3Nb8O21 (mp-5867) | 0.3420 | 0.004 | 3 |
K3Ta8O21 (mp-757546) | 0.3256 | 0.000 | 3 |
CaLa2Ti2Cr2O12 (mvc-13117) | 0.6280 | 0.096 | 5 |
CaLa2Ti2Mn2O12 (mvc-14929) | 0.6622 | 0.070 | 5 |
CaLa2Mn2(FeO6)2 (mvc-10933) | 0.6048 | 0.080 | 5 |
Sr5La2Mn8(O3F)6 (mp-743681) | 0.5975 | 0.155 | 5 |
Sr5La3Mn8(O5F)4 (mp-698712) | 0.6903 | 0.069 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ta_pv Ti_pv O |
Final Energy/Atom-8.9887 eV |
Corrected Energy-604.7743 eV
-604.7743 eV = -575.2781 eV (uncorrected energy) - 29.4962 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)