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-3.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiO3 |
Band Gap2.160 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 51.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 258.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 237.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 84.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 294.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 210.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 149.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 294.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 51.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 210.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 42.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 294.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 84.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 294.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 294.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 336.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 209.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 309.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 168.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 336.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 258.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 252.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 206.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 258.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 154.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 269.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 133.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 154.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 168.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 269.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrSnO3 (mp-12866) | 0.1045 | 0.006 | 3 |
BaTbO3 (mp-5735) | 0.0930 | 0.089 | 3 |
LaGaO3 (mp-556983) | 0.1043 | 0.038 | 3 |
BaCeO3 (mp-3316) | 0.0865 | 0.001 | 3 |
SrZrO3 (mp-1080575) | 0.0330 | 0.006 | 3 |
CaLaMn2O6 (mp-25765) | 0.3007 | 0.109 | 4 |
YSb(PbO3)2 (mp-1078392) | 0.3121 | 0.022 | 4 |
Sr2TaInO6 (mp-1078748) | 0.2043 | 0.000 | 4 |
Sr2GdRuO6 (mp-1080787) | 0.2976 | 0.000 | 4 |
Ca2CrWO6 (mvc-16529) | 0.3129 | 0.034 | 4 |
Pb3O4 (mp-636813) | 0.7432 | 0.038 | 2 |
NaLa2Ti2MnO9 (mp-694960) | 0.3367 | 0.228 | 5 |
NaNd3Ti3MnO12 (mp-694881) | 0.3321 | 0.216 | 5 |
Na5Ce3Ti6Nb2O24 (mp-691045) | 0.2629 | 0.000 | 5 |
SrLiPrTeO6 (mp-39144) | 0.3102 | 0.023 | 5 |
CaLaMnFeO6 (mp-41963) | 0.3500 | 0.065 | 5 |
Explore more synthesis descriptions for materials of composition CaTiO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv O |
Final Energy/Atom-8.0818 eV |
Corrected Energy-84.9401 eV
Uncorrected energy = -80.8181 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -84.9401 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)