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-3.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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 Gap1.844 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 |
---|---|---|---|
KMnF3 (mp-555359) | 0.5375 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.5361 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.5376 | 0.241 | 3 |
LaAlO3 (mp-1080080) | 0.5378 | 0.001 | 3 |
KMnF3 (mp-611990) | 0.5380 | 0.000 | 3 |
SrLaMn2O6 (mp-699554) | 0.3862 | 0.094 | 4 |
SrLaMn2O6 (mp-39412) | 0.4727 | 0.096 | 4 |
SrTaNO2 (mp-849636) | 0.5093 | 0.004 | 4 |
Sr2MgReO6 (mp-1078868) | 0.5111 | 0.000 | 4 |
SrLaMn2O6 (mp-690558) | 0.4500 | 0.096 | 4 |
NaSr2LaTi4O12 (mp-694876) | 0.3762 | 0.013 | 5 |
NaSr3LaTi5O15 (mp-40830) | 0.3045 | 0.000 | 5 |
NaSr3NdTi5O15 (mp-703275) | 0.2661 | 0.017 | 5 |
NaSr2NdTi4O12 (mp-695514) | 0.2736 | 0.019 | 5 |
Na3Sr4La3Ti10O30 (mp-695582) | 0.3534 | 0.012 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6132 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv Nd_3 Ti_pv O |
Final Energy/Atom-8.0585 eV |
Corrected Energy-847.0658 eV
Uncorrected energy = -805.8458 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Corrected energy = -847.0658 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)