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-1.486 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. |
Density8.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.559 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 278.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 325.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 276.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 229.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 276.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 199.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 76.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 276.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.0 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 276.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 276.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 229.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 199.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 229.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 318.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 260.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 199.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 152.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 325.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 199.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 195.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 276.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 229.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 358.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 195.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 260.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 276.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | 276.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 119.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 318.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 278.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 199.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 79.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 239.0 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.73 | 0.00 | 0.00 |
0.00 | 5.73 | 0.00 |
0.00 | 0.00 | 7.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.81 | 0.00 | 0.00 |
0.00 | 9.81 | 0.00 |
0.00 | 0.00 | 12.07 |
Polycrystalline dielectric constant
εpoly∞
6.42
|
Polycrystalline dielectric constant
εpoly
10.56
|
Refractive Index n2.53 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Au O |
Final Energy/Atom-5.0890 eV |
Corrected Energy-76.8647 eV
-76.8647 eV = -71.2464 eV (uncorrected energy) - 5.6183 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)