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-3.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3NbO4 + Sr2Nb2O7 + SrNb2O6 |
Band Gap1.782 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 157.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 90.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 236.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 223.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 181.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 90.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 90.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 83.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 231.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 31.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 223.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 255.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 191.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 95.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 220.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 272.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 319.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 159.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 236.3 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 236.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 31.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 90.8 |
Al (mp-134) | <1 1 1> | <0 1 1> | 83.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 309.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 315.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 287.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 127.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 110.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 181.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 272.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 78.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 272.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 223.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 287.1 |
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.
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Li_sv Nb_pv O |
Final Energy/Atom-8.0248 eV |
Corrected Energy-135.2672 eV
Uncorrected energy = -128.3972 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -135.2672 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)