Final Magnetic Moment0.020 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-3.501 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ti5O12 + NaSr3LaTi5O15 + La2Ti2O7 + Na8Ti5O14 |
Band Gap1.893 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 MauguinP42m [111] |
HallP 4 2 |
Point Group42m |
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) | <1 0 0> | <0 0 1> | 214.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 275.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 244.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 336.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 261.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 275.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 367.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 275.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 275.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 275.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 244.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 183.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 134.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 152.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 305.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 305.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 244.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 152.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 152.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 130.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 275.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 184.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 61.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 30.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 275.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 214.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 152.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 152.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 275.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 214.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 214.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 152.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 214.1 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsPbBr3 (mp-1014168) | 0.2377 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.2171 | 0.241 | 3 |
CsDyBr3 (mp-1079040) | 0.2462 | 0.093 | 3 |
BaZrO3 (mp-1019544) | 0.2858 | 0.000 | 3 |
LaAlO3 (mp-1080080) | 0.2247 | 0.001 | 3 |
SrLaMn2O6 (mp-699554) | 0.1241 | 0.094 | 4 |
Sr2FeMoO6 (mp-905403) | 0.2657 | 0.183 | 4 |
Sr2TaGaO6 (mp-12427) | 0.2426 | 0.000 | 4 |
Rb2NaHoF6 (mp-15318) | 0.2677 | 0.000 | 4 |
SrLaMn2O6 (mp-690558) | 0.1623 | 0.096 | 4 |
NaSr3LaTi5O15 (mp-40830) | 0.1959 | 0.000 | 5 |
NaSr3NdTi5O15 (mp-703275) | 0.1692 | 0.017 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.2373 | 0.020 | 5 |
NaSr2NdTi4O12 (mp-695514) | 0.2220 | 0.019 | 5 |
Na3Sr4La3Ti10O30 (mp-695582) | 0.2816 | 0.012 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4533 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv La Ti_pv O |
Final Energy/Atom-8.1083 eV |
Corrected Energy-511.2286 eV
Uncorrected energy = -486.4966 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Corrected energy = -511.2286 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)