Final Magnetic Moment0.004 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-3.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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 ToStable |
Band Gap1.865 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 MauguinI42m [121] |
HallI 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 153.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 153.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 245.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 275.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 153.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 245.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 337.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 245.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 306.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 275.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 153.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 214.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 306.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 367.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 275.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 337.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 153.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 153.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 275.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 275.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 153.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 275.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 337.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 91.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 275.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 153.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 306.5 |
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 |
---|---|---|---|
CsPbBr3 (mp-1014168) | 0.3612 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.3488 | 0.241 | 3 |
CsDyBr3 (mp-1079040) | 0.3712 | 0.093 | 3 |
BaZrO3 (mp-1019544) | 0.3811 | 0.000 | 3 |
LaAlO3 (mp-1080080) | 0.3519 | 0.001 | 3 |
SrLaMn2O6 (mp-699554) | 0.2680 | 0.094 | 4 |
Sr2FeMoO6 (mp-905403) | 0.3643 | 0.183 | 4 |
Sr2TaGaO6 (mp-12427) | 0.3693 | 0.000 | 4 |
Rb2NaHoF6 (mp-15318) | 0.3912 | 0.000 | 4 |
SrLaMn2O6 (mp-690558) | 0.3259 | 0.096 | 4 |
NaSr2LaTi4O12 (mp-694876) | 0.1959 | 0.013 | 5 |
NaSr3NdTi5O15 (mp-703275) | 0.1060 | 0.017 | 5 |
NaSr2NdTi4O12 (mp-695514) | 0.2377 | 0.019 | 5 |
Na3Sr4La3Ti10O30 (mp-695582) | 0.3072 | 0.012 | 5 |
Na3Sr14Nd3Ti20O60 (mp-695175) | 0.3045 | 0.012 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4415 | 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-8.1041 eV |
Corrected Energy-425.8160 eV
Uncorrected energy = -405.2060 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Corrected energy = -425.8160 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)