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-3.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Ti3O8 + TiO2 + TiN + N2 |
Band Gap1.828 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 250.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 250.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 321.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 357.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 245.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 184.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 357.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 321.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 184.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 321.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 184.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 215.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 321.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 184.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 250.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 286.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 281.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 250.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 143.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 338.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 245.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 122.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 178.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 250.3 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 307.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 184.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 307.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 286.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 107.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 214.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 178.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 281.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 245.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 214.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 225.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 321.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 215.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 321.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 321.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 245.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 250.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 143.3 |
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 |
---|---|---|---|
Ba4Ti11O26 (mp-774530) | 0.7341 | 0.027 | 3 |
Ba4Ti11O26 (mp-760078) | 0.7093 | 0.033 | 3 |
Sr2Ti6N2O11 (mp-755078) | 0.5397 | 0.028 | 4 |
Sr2Ti6N2O11 (mp-755353) | 0.6286 | 0.025 | 4 |
Ba2Ti6N2O11 (mp-755526) | 0.6735 | 0.018 | 4 |
Ca2Ti6N2O11 (mp-776608) | 0.6579 | 0.068 | 4 |
Sr2Ti6N2O11 (mp-776509) | 0.5851 | 0.040 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv N O |
Final Energy/Atom-8.6021 eV |
Corrected Energy-188.3698 eV
-188.3698 eV = -180.6446 eV (uncorrected energy) - 7.7252 eV (MP Anion Correction)
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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)