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-3.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYBO3 |
Band Gap4.599 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 MauguinAma2 [40] |
HallA 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1 0> | 286.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 139.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 130.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 136.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 317.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 227.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 227.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 307.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 130.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 206.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 286.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 107.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 307.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 139.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 286.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 143.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 251.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 176.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 143.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 107.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 279.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 297.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 260.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 137.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 325.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 107.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 286.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 71.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 325.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 178.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 28.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 195.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 195.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 272.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 275.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 286.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 251.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 250.3 |
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 | 0.00000 | 0.57202 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.05253 | 0.00000 | 0.00000 |
0.32099 | -1.21064 | 1.16617 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.71133 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.15 | 0.00 | 0.00 |
0.00 | 3.78 | 0.00 |
0.00 | 0.00 | 3.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.59 | 0.00 | 0.00 |
0.00 | 9.66 | 0.00 |
0.00 | 0.00 | 14.07 |
Polycrystalline dielectric constant
εpoly∞
3.43
|
Polycrystalline dielectric constant
εpoly
13.77
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmBO3 (mp-760477) | 0.1141 | 0.061 | 3 |
TmBO3 (mp-760484) | 0.3307 | 0.030 | 3 |
DyBO3 (mp-753318) | 0.0173 | 0.060 | 3 |
HoBO3 (mp-753056) | 0.0447 | 0.089 | 3 |
ErBO3 (mp-760405) | 0.0364 | 0.093 | 3 |
RbSm(CO3)2 (mp-9842) | 0.7392 | 0.000 | 4 |
RbHCO2 (mp-24328) | 0.6242 | 0.079 | 4 |
CsHCO2 (mp-542704) | 0.7132 | 0.066 | 4 |
KHCO2 (mp-643989) | 0.6304 | 0.087 | 4 |
KGdCO3F2 (mp-554005) | 0.7431 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv B O |
Final Energy/Atom-8.6315 eV |
Corrected Energy-90.5285 eV
-90.5285 eV = -86.3147 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)