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-1.489 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. |
Density1.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.909 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 1 0> | 197.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 141.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 223.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 254.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 84.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 106.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 139.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 79.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 28.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 123.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 204.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 195.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 195.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 199.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 233.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 167.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 84.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 132.8 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 144.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 250.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 79.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 240.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 141.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.1 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 199.8 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 233.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 84.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 321.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 113.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 1> | 123.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 139.8 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 266.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 195.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 195.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 195.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 205.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 113.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 106.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 265.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 199.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 204.6 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 205.2 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 195.7 |
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) |
|||||
---|---|---|---|---|---|
-0.31279 | 0.05188 | -0.01737 | 0.01523 | -0.11885 | -0.02332 |
0.04865 | 0.27826 | 0.02438 | 0.12098 | 0.03256 | 0.11353 |
-0.10128 | 0.10455 | 0.00000 | 0.05205 | -0.03791 | 0.02507 |
Piezoelectric Modulus ‖eij‖max0.36670 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.73 | 0.04 | 0.05 |
0.04 | 1.71 | 0.03 |
0.05 | 0.03 | 1.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.21 | -0.29 | 0.23 |
-0.29 | 3.24 | 0.21 |
0.23 | 0.21 | 2.32 |
Polycrystalline dielectric constant
εpoly∞
1.71
|
Polycrystalline dielectric constant
εpoly
2.93
|
Refractive Index n1.31 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H F |
Final Energy/Atom-4.0014 eV |
Corrected Energy-40.0140 eV
-40.0140 eV = -40.0140 eV (uncorrected energy)
|
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)