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-3.366 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. |
Density6.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.111 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 284.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 315.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 322.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 315.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 89.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 264.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 142.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 315.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 15.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 157.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 315.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 88.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 173.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 187.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 252.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 347.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 284.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 88.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 315.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 249.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 264.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 142.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 236.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 205.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 284.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.37 | 0.00 | 0.00 |
0.00 | 4.37 | 0.00 |
0.00 | 0.00 | 3.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
52.40 | 0.00 | 0.00 |
0.00 | 52.40 | 0.00 |
0.00 | 0.00 | 16.07 |
Polycrystalline dielectric constant
εpoly∞
4.22
|
Polycrystalline dielectric constant
εpoly
40.29
|
Refractive Index n2.05 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sr_sv Ta_pv O |
Final Energy/Atom-8.5097 eV |
Corrected Energy-143.1780 eV
-143.1780 eV = -136.1551 eV (uncorrected energy) - 7.0229 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)