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 OrderingUnknown |
Formation Energy / Atom-2.975 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.248 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 198.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 266.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 190.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 342.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 324.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 151.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 303.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 53.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 265.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 319.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 265.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 330.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 106.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 330.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 159.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 198.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 190.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 184.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 132.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 342.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 330.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 303.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 53.2 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 265.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 212.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 342.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 303.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 323.7 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 151.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 212.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 66.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 168.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 190.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 198.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 132.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 342.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 324.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 190.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 190.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 64.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 324.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 92.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 152.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 212.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 304.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 269.8 |
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 |
---|---|---|---|
Ba2TaBiO6 (mp-545544) | 0.3084 | 0.000 | 4 |
Ba2LaTaO6 (mp-13055) | 0.1457 | 0.000 | 4 |
Ba2LaNbO6 (mp-553281) | 0.1974 | 0.000 | 4 |
Ba2NdNbO6 (mp-6167) | 0.2264 | 0.000 | 4 |
Ba2NdBiO6 (mp-546321) | 0.2218 | 0.000 | 4 |
Sn3F8 (mp-1443) | 0.7025 | 0.000 | 2 |
SrHfO3 (mp-13109) | 0.3004 | 0.003 | 3 |
SrSnO3 (mp-12866) | 0.3046 | 0.006 | 3 |
TbBaO3 (mp-20129) | 0.2409 | 0.087 | 3 |
BaBiO3 (mp-22942) | 0.2334 | 0.000 | 3 |
LaGaO3 (mp-556983) | 0.3027 | 0.037 | 3 |
SrLiPrTeO6 (mp-39144) | 0.2570 | 0.000 | 5 |
SrLaTiMnO6 (mp-39483) | 0.3664 | 0.031 | 5 |
NaLa2Ti2MnO9 (mp-694960) | 0.3303 | 0.030 | 5 |
Sr3La9Mn11NiO36 (mp-743659) | 0.3998 | 0.000 | 5 |
BaLaZnRuO6 (mp-39259) | 0.3319 | 0.042 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points108 |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: O Sr_sv Ba_sv W_pv |
Final Energy/Atom-6.9294 eV |
Corrected Energy-77.8592 eV
-77.8592 eV = -69.2945 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 4.2137 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)