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-2.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.611 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 135.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 175.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 135.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 175.5 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 135.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 175.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2GeO4 (mp-5909) | 0.2486 | 0.000 | 3 |
Zn2SiO4 (mp-3789) | 0.0397 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.0434 | 0.000 | 3 |
Li2SeO4 (mp-4855) | 0.0289 | 0.000 | 3 |
Li2MoO4 (mp-25080) | 0.2566 | 0.000 | 3 |
LiCoSiO4 (mp-764945) | 0.1703 | 0.035 | 4 |
LiVSiO4 (mp-767814) | 0.1213 | 0.047 | 4 |
LiZnAsO4 (mp-18048) | 0.1473 | 0.000 | 4 |
LiFeSiO4 (mp-762678) | 0.1491 | 0.006 | 4 |
LiZnPO4 (mp-17056) | 0.2002 | 0.010 | 4 |
Cr3N4 (mp-1014558) | 0.4721 | 0.170 | 2 |
SiC2 (mp-1019097) | 0.3165 | 0.562 | 2 |
CN2 (mp-1009818) | 0.4483 | 0.714 | 2 |
C3N4 (mp-1985) | 0.4783 | 0.322 | 2 |
Ge3N4 (mp-571281) | 0.4775 | 0.063 | 2 |
Li4Ga3Si3IO12 (mp-557112) | 0.3992 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.4579 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.4708 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.4995 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.4379 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6755 | 0.003 | 6 |
C (mp-568410) | 0.5808 | 0.507 | 1 |
C (mp-1008374) | 0.3768 | 0.437 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.1619 eV |
Corrected Energy-287.2836 eV
Uncorrected energy = -258.8016 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Corrected energy = -287.2836 eV
|
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)