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-1.370 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density1.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O |
Band Gap5.782 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 MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 225.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 254.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 190.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 319.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 254.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 190.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 254.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 255.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 78.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 127.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 318.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 234.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 318.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 190.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 269.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 234.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 190.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 254.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 224.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 190.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 224.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 190.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 312.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 225.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 89.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 254.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 63.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 190.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 224.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 224.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 312.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 234.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 318.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 254.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 254.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 312.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 44.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 63.6 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 78.0 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 254.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 224.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 312.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 89.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 135.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 313.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 135.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 44.8 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.02895 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02895 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02895 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.05 | 0.00 | 0.00 |
0.00 | 2.05 | 0.00 |
0.00 | 0.00 | 2.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.55 | 0.00 | 0.00 |
0.00 | 3.55 | 0.00 |
0.00 | 0.00 | 3.77 |
Polycrystalline dielectric constant
εpoly∞
2.04
|
Polycrystalline dielectric constant
εpoly
3.62
|
Refractive Index n1.43 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.9446 eV |
Corrected Energy-186.4315 eV
-186.4315 eV = -178.0040 eV (uncorrected energy) - 8.4275 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)