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-2.663 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. |
Density5.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaSbO4 + La2Ge2O7 + ZnO |
Band Gap2.920 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 MauguinP321 [150] |
HallP 3 2" |
Point Group32 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 133.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 294.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 177.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 305.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 226.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 98.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 305.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 226.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 294.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 226.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 244.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 177.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 230.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 305.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 310.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 133.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 88.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 310.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 302.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 355.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 305.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 222.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 310.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 310.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 76.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 244.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 302.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 226.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 305.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 183.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 310.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 133.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 222.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 310.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 183.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 305.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 355.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 310.9 |
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 |
---|---|---|---|
Li2Cr2O7 (mp-770745) | 0.7373 | 0.068 | 3 |
Sr5(Ga3O7)2 (mp-1020709) | 0.6901 | 0.012 | 3 |
La3Ga5SnO14 (mp-6788) | 0.2742 | 0.000 | 4 |
CaFeAsO5 (mvc-5813) | 0.5181 | 0.249 | 4 |
CaNiAsO5 (mvc-5683) | 0.5107 | 0.051 | 4 |
CaVAsO5 (mvc-5576) | 0.5138 | 0.066 | 4 |
Ca3ZnGe5O14 (mp-1019566) | 0.3085 | 0.023 | 4 |
Ca3TaGa3(SiO7)2 (mp-6853) | 0.3520 | 0.000 | 5 |
Nd3Al3Si3(NO6)2 (mp-695170) | 0.4761 | 0.006 | 5 |
Zn3TeAs2Pb3O14 (mp-558298) | 0.5041 | 0.000 | 5 |
SrCaCr(PO4)2 (mvc-3018) | 0.6205 | 0.185 | 5 |
Sr3TaGa3(SiO7)2 (mp-16136) | 0.5103 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Zn Ge_d Sb O |
Final Energy/Atom-6.6370 eV |
Corrected Energy-162.4833 eV
-162.4833 eV = -152.6512 eV (uncorrected energy) - 9.8321 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)