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-3.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density5.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2SnO4 + La2Sn2O7 + La2O3 |
Band Gap3.941 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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> | 218.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 274.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 274.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 148.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 257.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 218.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 182.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 342.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 342.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 218.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 148.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 257.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.7 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 91.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 218.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 342.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 155.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 218.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 93.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 274.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 91.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.7 |
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 |
---|---|---|---|
TlNiO3 (mp-998845) | 0.3182 | 0.284 | 3 |
LiUO3 (mp-8007) | 0.4045 | 0.000 | 3 |
Sr3TeO6 (mp-768907) | 0.4531 | 0.022 | 3 |
CuAsO3 (mp-776320) | 0.4609 | 0.092 | 3 |
LaAgO3 (mp-768308) | 0.2967 | 0.035 | 3 |
CaLa2CrO6 (mvc-13419) | 0.2445 | 0.098 | 4 |
CaLa2MoO6 (mvc-11726) | 0.1178 | 0.125 | 4 |
CaLa2VO6 (mvc-11094) | 0.2259 | 0.041 | 4 |
CaLa2WO6 (mvc-15479) | 0.0942 | 0.198 | 4 |
CaLa2TiO6 (mvc-13624) | 0.2064 | 0.063 | 4 |
Pb2O3 (mp-20078) | 0.4924 | 0.009 | 2 |
Fe2C (mp-1871) | 0.5175 | 0.226 | 2 |
PtO2 (mp-1285) | 0.4898 | 0.000 | 2 |
CeSe2 (mp-1080328) | 0.4603 | 0.121 | 2 |
YbBr2 (mp-571232) | 0.5112 | 0.001 | 2 |
Li4MnCr(WO6)2 (mp-761370) | 0.5454 | 0.070 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.4834 | 0.058 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5423 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5791 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5663 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv La Sn_d O |
Final Energy/Atom-7.3938 eV |
Corrected Energy-78.1514 eV
-78.1514 eV = -73.9376 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
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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)