Final Magnetic Moment5.177 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.309 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2Tl2O5 + Sr3(CoO3)2 + Tl2O + Y2O3 + CoO |
Band Gap0.000 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 |
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> | <1 1 0> | 201.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 248.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 67.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 163.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 142.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 134.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 206.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 332.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 44.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 163.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 149.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 201.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 206.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 134.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 348.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 248.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 275.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 134.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 222.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 133.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 332.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 222.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 340.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 332.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 296.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 252.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 326.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 266.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 296.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 248.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 133.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 326.1 |
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.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Y_sv Tl_d Co O |
Final Energy/Atom-6.3395 eV |
Corrected Energy-90.4982 eV
Uncorrected energy = -82.4132 eV
Composition-based energy adjustment (-0.687 eV/atom x 7.0 atoms) = -4.8090 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -90.4982 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)