Final Magnetic Moment0.039 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-3.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ti5O12 + NaSr3LaTi5O15 + La2Ti2O7 + Na8Ti5O14 |
Band Gap1.949 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 370.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 290.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 211.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 290.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 264.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 211.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 343.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 370.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 290.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 343.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 290.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 343.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 132.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 317.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 317.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 105.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 343.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 290.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 343.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 185.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 317.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 132.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 105.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 317.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 317.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 317.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 79.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 132.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 290.8 |
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 |
---|---|---|---|
NaMoO3 (mp-998627) | 0.3466 | 0.096 | 3 |
LaTcN3 (mp-989593) | 0.3438 | 0.034 | 3 |
LaOsN3 (mp-989588) | 0.3338 | 0.037 | 3 |
PrAlO3 (mp-3466) | 0.3507 | 0.000 | 3 |
CeAlO3 (mp-3408) | 0.3368 | 0.007 | 3 |
Ba2YbBiO6 (mp-545436) | 0.3996 | 0.000 | 4 |
Sr3La5Mn8O24 (mp-691121) | 0.1829 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.3618 | 0.141 | 4 |
La2Mn3PbO9 (mp-690564) | 0.3319 | 0.000 | 4 |
BaLa3Mn4O12 (mp-743768) | 0.2463 | 0.147 | 4 |
Sr3La9Mn10(CuO18)2 (mp-698797) | 0.2161 | 0.167 | 5 |
KSr3La8Mn12O36 (mp-744044) | 0.1794 | 0.139 | 5 |
La4Mn5Co(PbO9)2 (mp-743770) | 0.1408 | 5.949 | 5 |
Na2SrLa2Ti5O15 (mp-695243) | 0.1695 | 0.018 | 5 |
La5Mn7Co(PbO8)3 (mp-705288) | 0.2142 | 6.261 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv La Ti_pv O |
Final Energy/Atom-8.1778 eV |
Corrected Energy-859.0046 eV
Uncorrected energy = -817.7846 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Corrected energy = -859.0046 eV
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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)