Final Magnetic Moment0.003 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-2.348 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2Ti(GeO3)3 |
Band Gap2.755 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] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 130.8 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 185.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 185.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 261.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 263.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 185.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 263.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 263.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 261.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 130.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 185.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 131.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 131.6 |
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 |
---|---|---|---|
Cr3(CuO6)2 (mp-773346) | 0.5639 | 0.069 | 3 |
Al2(SeO4)3 (mp-780398) | 0.5679 | 0.026 | 3 |
Cr3AuO8 (mp-641367) | 0.5736 | 0.069 | 3 |
Mn2V3O12 (mp-850239) | 0.5708 | 0.075 | 3 |
Na2Si3O7 (mp-15113) | 0.4031 | 0.090 | 3 |
NaV2(PO4)3 (mp-764171) | 0.4664 | 0.019 | 4 |
LiMn(PO4)2 (mp-767215) | 0.4526 | 0.078 | 4 |
K2Ti(GeO3)3 (mp-680158) | 0.3330 | 0.093 | 4 |
K2Sn(GeO3)3 (mp-624486) | 0.4073 | 0.062 | 4 |
Rb2Sn(GeO3)3 (mp-680061) | 0.2798 | 0.051 | 4 |
Cr5O12 (mp-773920) | 0.6560 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.7102 | 0.013 | 2 |
Mo9O25 (mp-565530) | 0.7226 | 0.006 | 2 |
Mo4O11 (mp-565865) | 0.6882 | 0.005 | 2 |
V5O12 (mp-778252) | 0.7008 | 0.003 | 2 |
LiCo3Sb(PO4)6 (mp-764378) | 0.5117 | 0.087 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.5171 | 0.008 | 5 |
LiVCo3(PO4)6 (mp-770142) | 0.5429 | 0.091 | 5 |
LiNbSn3(PO4)6 (mp-759486) | 0.5414 | 0.017 | 5 |
LiSn3Sb(PO4)6 (mp-761694) | 0.5425 | 0.008 | 5 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6179 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5924 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6269 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6110 | 0.014 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.6388 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ti_pv Ge_d O |
Final Energy/Atom-6.4773 eV |
Corrected Energy-620.8810 eV
-620.8810 eV = -582.9574 eV (uncorrected energy) - 37.9237 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)