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-2.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 + Rb2GeO3 + Rb2Ge4O9 |
Band Gap2.375 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 MauguinP3c1 [165] |
Hall-P 3 2"c |
Point Group3m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 188.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 134.3 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 188.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 188.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 188.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 188.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 263.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 131.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 263.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 131.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 131.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 134.3 |
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 |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.5590 | 0.049 | 3 |
V4P7O24 (mp-540336) | 0.5510 | 0.092 | 3 |
Mo4P7O24 (mp-32099) | 0.5677 | 0.000 | 3 |
Na2Si3O7 (mp-15113) | 0.3758 | 0.090 | 3 |
Cr4P7O24 (mp-585323) | 0.5422 | 0.080 | 3 |
LiMn(PO4)2 (mp-767215) | 0.3561 | 0.168 | 4 |
K2Ti(GeO3)3 (mp-680158) | 0.2081 | 0.068 | 4 |
K2Sn(GeO3)3 (mp-624486) | 0.2147 | 0.037 | 4 |
NaAlP2O7 (mp-16777) | 0.4157 | 0.002 | 4 |
Rb2Ti(GeO3)3 (mp-680154) | 0.2798 | 0.078 | 4 |
Mo4O11 (mp-565865) | 0.7424 | 0.025 | 2 |
LiCo3Sb(PO4)6 (mp-764378) | 0.5790 | 0.084 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.5866 | 0.084 | 5 |
LiVP3HO10 (mp-853251) | 0.6041 | 0.066 | 5 |
LiNbSn3(PO4)6 (mp-759486) | 0.5775 | 0.017 | 5 |
LiSn3Sb(PO4)6 (mp-761694) | 0.5734 | 0.007 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6428 | 0.003 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6655 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6200 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6590 | 0.014 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.6568 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sn_d Ge_d O |
Final Energy/Atom-5.9399 eV |
Corrected Energy-571.6904 eV
Uncorrected energy = -534.5924 eV
Composition-based energy adjustment (-0.687 eV/atom x 54.0 atoms) = -37.0980 eV
Corrected energy = -571.6904 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)