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-3.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiO3 |
Band Gap2.247 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
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%)
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) | <1 0 0> | <0 0 1> | 146.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 154.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 258.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 206.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 212.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 264.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 297.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 84.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 206.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 212.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 234.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 51.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 258.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 42.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 212.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 180.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 146.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 176.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 339.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 212.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 42.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 180.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 267.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 254.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 206.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 267.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 258.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 309.7 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 154.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 154.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 169.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 234.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 322.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 169.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 88.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 200.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
278 | 95 | 114 | 0 | 0 | 0 |
95 | 278 | 114 | 0 | 0 | 0 |
114 | 114 | 361 | 0 | 0 | 0 |
0 | 0 | 0 | 108 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 118 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.1 | -1.0 | 0 | 0 | 0.0 |
-1.1 | 4.4 | -1.0 | 0 | 0 | -0.0 |
-1.0 | -1.0 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.3 | 0 | 0 |
0 | 0 | 0 | 0 | 9.3 | 0 |
0.0 | -0.0 | 0 | 0 | 0 | 8.5 |
Shear Modulus GV106 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR170 GPa |
Shear Modulus GVRH106 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaTbO3 (mp-2939) | 0.0307 | 0.095 | 3 |
Mn3GeC (mp-22706) | 0.1197 | 0.086 | 3 |
SrSnO3 (mp-12867) | 0.0454 | 0.011 | 3 |
BaPbO3 (mp-20991) | 0.1014 | 0.003 | 3 |
SrZrO3 (mp-5076) | 0.0176 | 0.013 | 3 |
SrTaNO2 (mp-552454) | 0.3186 | 0.046 | 4 |
Ca2TiMnO6 (mp-1080507) | 0.0816 | 0.020 | 4 |
Sr2TaInO6 (mp-1086666) | 0.2312 | 0.005 | 4 |
Sr2MnMoO6 (mp-1095141) | 0.3061 | 0.007 | 4 |
LaCuO2F (mp-1097048) | 0.1271 | 0.319 | 4 |
SrLaMnWO6 (mp-690608) | 0.3903 | 0.072 | 5 |
Sr7PrFe4(MoO6)4 (mp-698609) | 0.5164 | 0.007 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.5365 | 0.000 | 5 |
SrLaMnWO6 (mp-39626) | 0.3885 | 0.072 | 5 |
NaLaMgWO6 (mp-565623) | 0.4404 | 0.000 | 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-8.0744 eV |
Corrected Energy-84.8660 eV
Uncorrected energy = -80.7440 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -84.8660 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)