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-2.284 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.972 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 MauguinP312 [149] |
HallP 3 2 |
Point Group32 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 254.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 311.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 254.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 84.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 113.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 254.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 28.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 343.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 147.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 84.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 245.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 141.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 270.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 218.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 23.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 28.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 36.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 49.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 294.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 311.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 255.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 367.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 206.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 196.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 254.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 255.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 291.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 216.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 182.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 294.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 255.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 254.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 298.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.06343 | 0.00000 | -0.06176 |
-0.06176 | 0.06176 | 0.00000 | 0.00000 | 0.06343 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10795 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.69 | 0.00 | 0.00 |
0.00 | 3.69 | 0.00 |
0.00 | 0.00 | 3.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.24 | 0.00 | -0.00 |
0.00 | 11.24 | -0.00 |
-0.00 | -0.00 | 7.56 |
Polycrystalline dielectric constant
εpoly∞
3.46
|
Polycrystalline dielectric constant
εpoly
10.01
|
Refractive Index n1.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(SbO3)2 (mp-9127) | 0.1461 | 0.000 | 3 |
Sr(SbO3)2 (mp-9126) | 0.1811 | 0.000 | 3 |
Hg(AsO3)2 (mp-3810) | 0.1454 | 0.000 | 3 |
Sr(AsO3)2 (mp-754118) | 0.1709 | 0.000 | 3 |
Ca(AsO3)2 (mp-4555) | 0.1263 | 0.000 | 3 |
SrLiNiF6 (mp-608230) | 0.3089 | 0.014 | 4 |
LiSmAlF6 (mp-8315) | 0.3922 | 0.248 | 4 |
SrLiNiF6 (mp-559663) | 0.3232 | 0.014 | 4 |
NaNiIO6 (mp-561926) | 0.1102 | 0.000 | 4 |
SrLiAlF6 (mp-6591) | 0.3802 | 0.000 | 4 |
SbO2 (mvc-2949) | 0.6574 | 0.272 | 2 |
ZnF2 (mp-7709) | 0.6926 | 0.006 | 2 |
Cs2O (mp-755060) | 0.6084 | 0.071 | 2 |
GeO2 (mp-10913) | 0.6974 | 0.041 | 2 |
BiO2 (mvc-9397) | 0.6808 | 0.177 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ge_d Te O |
Final Energy/Atom-6.1648 eV |
Corrected Energy-59.6051 eV
Uncorrected energy = -55.4831 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -59.6051 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)