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-3.475 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyBO3 |
Band Gap4.520 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) | <1 0 0> | <0 0 1> | 139.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 316.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 285.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 305.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 139.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 194.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 226.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 250.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 285.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 316.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 129.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 226.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 142.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 107.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 135.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 226.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 226.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 305.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 129.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 205.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 107.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 278.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 222.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 259.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 324.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 107.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 285.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 71.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 271.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 137.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 305.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 274.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 285.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 178.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 27.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 194.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 194.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 249.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 129.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.3 |
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 | 0.59933 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.01653 | 0.00000 | 0.00000 |
0.31583 | -1.14077 | 1.17079 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.66489 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.16 | 0.00 | 0.00 |
0.00 | 3.75 | 0.00 |
0.00 | 0.00 | 3.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.15 | 0.00 | 0.00 |
0.00 | 9.75 | 0.00 |
0.00 | 0.00 | 14.02 |
Polycrystalline dielectric constant
εpoly∞
3.43
|
Polycrystalline dielectric constant
εpoly
13.97
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmBO3 (mp-760477) | 0.1083 | 0.061 | 3 |
TmBO3 (mp-760484) | 0.3229 | 0.030 | 3 |
HoBO3 (mp-753056) | 0.0356 | 0.089 | 3 |
ErBO3 (mp-760405) | 0.0369 | 0.093 | 3 |
YBO3 (mp-760457) | 0.0173 | 0.085 | 3 |
RbSm(CO3)2 (mp-9842) | 0.7453 | 0.000 | 4 |
RbHCO2 (mp-24328) | 0.6324 | 0.079 | 4 |
CsHCO2 (mp-542704) | 0.7210 | 0.066 | 4 |
KHCO2 (mp-643989) | 0.6389 | 0.087 | 4 |
KGdCO3F2 (mp-554005) | 0.7463 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 B O |
Final Energy/Atom-8.2801 eV |
Corrected Energy-87.0151 eV
-87.0151 eV = -82.8013 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)