Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-3.521 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa9Sr2Nd9Ti20O60 + SrTiO3 |
Band Gap1.838 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 MauguinCmm2 [35] |
HallC 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | 306.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 306.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 306.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 306.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 306.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 183.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 306.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 306.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 306.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 306.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 306.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 306.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 306.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 183.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 306.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 245.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 245.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 245.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 306.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 306.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 306.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 306.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 183.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 183.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 61.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 245.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 306.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 306.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 61.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 61.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 306.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 183.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 183.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 306.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 61.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 306.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 306.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 306.2 |
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 |
---|---|---|---|
Ba2CaWO6 (mp-19182) | 0.5378 | 0.000 | 4 |
Ba2GdNbO6 (mp-22531) | 0.5344 | 0.644 | 4 |
SrLaMn2O6 (mp-39412) | 0.4991 | 0.000 | 4 |
TbBa2NbO6 (mp-6254) | 0.5386 | 0.000 | 4 |
SrLaMn2O6 (mp-699554) | 0.4178 | 0.002 | 4 |
CsPbBr3 (mp-1014168) | 0.5648 | 0.009 | 3 |
CeAlO3 (mp-4096) | 0.5797 | 0.000 | 3 |
KMnF3 (mp-555359) | 0.5680 | 0.000 | 3 |
CaSiO3 (mp-3387) | 0.5646 | 0.242 | 3 |
Na9(WO3)16 (mp-761823) | 0.6104 | 0.019 | 3 |
NaSr3LaTi5O15 (mp-40830) | 0.3588 | 0.006 | 5 |
Na3Sr4La3Ti10O30 (mp-695582) | 0.3740 | 0.009 | 5 |
NaSr2NdTi4O12 (mp-695514) | 0.2997 | 0.015 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.3254 | 0.012 | 5 |
NaSr3NdTi5O15 (mp-703275) | 0.3115 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv Nd_3 Ti_pv O |
Final Energy/Atom-8.0584 eV |
Corrected Energy-847.9822 eV
-847.9822 eV = -805.8448 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction)
|
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)