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-1.896 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.499 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 315.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 315.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 156.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 195.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 315.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 78.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 270.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 312.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 325.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 312.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 270.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 328.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 234.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 273.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 225.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 273.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 187.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 315.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 187.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 47.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 270.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 328.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 328.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 225.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 234.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 78.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 315.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 315.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 315.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 260.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 91.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 273.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 328.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 234.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 234.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 312.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 140.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 156.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 225.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 47.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 260.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.78 | 0.00 | 0.00 |
-0.00 | 3.78 | 0.00 |
0.00 | 0.00 | 3.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.43 | 0.00 | 0.00 |
-0.00 | 15.43 | 0.00 |
0.00 | 0.00 | 11.18 |
Polycrystalline dielectric constant
εpoly∞
3.67
|
Polycrystalline dielectric constant
εpoly
14.01
|
Refractive Index n1.92 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3Si6(NO6)2 (mp-985697) | 0.4674 | 0.000 | 4 |
Ba3P6(N4O3)2 (mp-1019524) | 0.2272 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv P N O |
Final Energy/Atom-7.4019 eV |
Corrected Energy-174.3658 eV
Uncorrected energy = -170.2438 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -174.3658 eV
|
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)