Final Magnetic Moment2.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.853 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.298 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + TiO2 |
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 MauguinI4mm [107] |
HallI 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 201.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 144.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 179.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 238.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 209.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 201.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 259.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 179.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 298.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 59.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 209.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 288.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 317.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 158.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 156.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 52.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 221.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 209.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 144.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 179.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 221.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 346.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 144.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 295.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 209.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 317.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 313.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 144.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 86.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 295.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 230.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 230.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 144.1 |
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 |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Bi O |
Final Energy/Atom-6.4250 eV |
Corrected Energy-62.0383 eV
-62.0383 eV = -57.8246 eV (uncorrected energy) - 4.2137 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)