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-3.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3SbO7 + Nd3SbO7 + Li3SbO4 |
Band Gap3.908 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 216.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 144.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 162.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 170.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 180.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 55.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 64.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 323.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 225.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 225.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 258.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 258.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 260.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 180.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 162.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 227.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 45.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 55.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 333.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 216.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 180.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 135.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 135.5 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 194.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 225.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 357.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 226.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 326.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 111.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 170.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 90.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 225.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 323.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 233.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 90.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 222.6 |
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 |
---|---|---|---|
LaScO3 (mp-31116) | 0.1959 | 0.000 | 3 |
SrBiO3 (mp-29164) | 0.1222 | 0.000 | 3 |
CaMoO3 (mvc-16572) | 0.1334 | 0.134 | 3 |
NdMnO3 (mp-565535) | 0.1837 | 0.287 | 3 |
NaCuF3 (mp-505085) | 0.1892 | 0.019 | 3 |
LiLa2SbO6 (mp-6674) | 0.0942 | 0.003 | 4 |
Ca2MgWO6 (mp-19324) | 0.1244 | 0.000 | 4 |
Ca2NiIrO6 (mvc-5855) | 0.1195 | 0.063 | 4 |
Ca2NiWO6 (mp-19114) | 0.1204 | 0.000 | 4 |
Ca2CoWO6 (mp-19161) | 0.1123 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6866 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6694 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6721 | 0.280 | 2 |
Te2Ir (mp-1551) | 0.7343 | 0.006 | 2 |
CoSb3 (mp-1317) | 0.6935 | 0.000 | 2 |
SrLaMnSbO6 (mp-743873) | 0.2012 | 0.017 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.1675 | 0.001 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1547 | 0.000 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.1932 | 0.054 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1325 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Nd_3 Sb O |
Final Energy/Atom-7.1631 eV |
Corrected Energy-151.6894 eV
-151.6894 eV = -143.2620 eV (uncorrected energy) - 8.4275 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)