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-0.514 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. |
Density4.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.426 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 199.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 279.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 105.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 119.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 330.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 190.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 338.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 199.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 183.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 293.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 317.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 275.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 211.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 211.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 290.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 169.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 148.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 254.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 159.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 190.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 330.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 84.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 236.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 183.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 84.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 293.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 275.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 293.3 |
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 | -0.20448 | 0.07473 |
0.07473 | -0.07473 | 0.00000 | -0.20448 | 0.00000 | 0.00000 |
0.23999 | 0.23999 | -0.11491 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.35832 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
46.94 | -0.00 | 0.00 |
-0.00 | 46.94 | 0.00 |
0.00 | 0.00 | 21.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
52.45 | -0.00 | 0.00 |
-0.00 | 52.45 | 0.00 |
0.00 | 0.00 | 30.19 |
Polycrystalline dielectric constant
εpoly∞
38.32
|
Polycrystalline dielectric constant
εpoly
45.03
|
Refractive Index n6.19 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3CoO3 (mp-776263) | 0.6631 | 0.057 | 3 |
Rb4SnO3 (mp-769368) | 0.6530 | 0.001 | 3 |
LiBH (mp-23694) | 0.6762 | 0.126 | 3 |
Cs3GaO3 (mp-772181) | 0.6976 | 0.041 | 3 |
Ag2SO3 (mp-30982) | 0.5201 | 0.060 | 3 |
SrAlGeH (mp-980057) | 0.1354 | 0.000 | 4 |
SrGaSiH (mp-979137) | 0.0980 | 0.000 | 4 |
CaGaSiH (mp-1018090) | 0.0900 | 0.032 | 4 |
CaGaGeH (mp-1018093) | 0.1192 | 0.000 | 4 |
SrAlSiH (mp-570485) | 0.0860 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ga_d Ge_d H |
Final Energy/Atom-3.6594 eV |
Corrected Energy-14.6376 eV
-14.6376 eV = -14.6376 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)