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-3.456 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaLiTi3O7 + Na4Ti5O12 + La2Ti2O7 + Li2TiO3 |
Band Gap1.997 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 0 1> | 150.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 307.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 301.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 138.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 310.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 219.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 53.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 248.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 332.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 213.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 160.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 53.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 186.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 213.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 186.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 219.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 106.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 307.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 186.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 362.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 213.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 320.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 276.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 175.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 186.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 276.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 332.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 266.8 |
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 |
---|---|---|---|
ZnWO3 (mvc-5731) | 0.6194 | 0.443 | 3 |
Ti3(BiO3)4 (mp-723064) | 0.5204 | 0.001 | 3 |
Ti3(BiO3)4 (mp-23427) | 0.6168 | 0.006 | 3 |
ZrPbO3 (mp-20337) | 0.6256 | 0.033 | 3 |
NbAgO3 (mp-5537) | 0.6131 | 0.038 | 3 |
Ca2CuWO6 (mvc-5779) | 0.7285 | 0.180 | 4 |
SrNb2Bi2O9 (mp-23614) | 0.6584 | 0.000 | 4 |
SrSm2Nb2O9 (mp-510544) | 0.7292 | 0.066 | 4 |
Ca2PdWO6 (mp-25183) | 0.7222 | 0.300 | 4 |
SrTa2Bi2O9 (mp-23089) | 0.6776 | 0.000 | 4 |
Na2LiLa3Ti6O18 (mp-676447) | 0.3564 | 0.025 | 5 |
SrLaTa2(NO)3 (mp-694929) | 0.6248 | 0.019 | 5 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.5962 | 0.053 | 5 |
MgTiNb2(PbO3)4 (mp-686836) | 0.5610 | 0.025 | 5 |
Na11La7Th2Ti20O60 (mp-686371) | 0.6431 | 0.017 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Li_sv La Ti_pv O |
Final Energy/Atom-8.2375 eV |
Corrected Energy-173.1776 eV
-173.1776 eV = -164.7502 eV (uncorrected energy) - 8.4275 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)