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-0.093 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. |
Density5.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 166.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 166.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 166.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 166.5 |
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 |
---|---|---|---|
Li2FeS2 (mp-756348) | 0.6495 | 0.318 | 3 |
LaBiO3 (mp-755003) | 0.6397 | 0.041 | 3 |
CaTiO3 (mp-754701) | 0.6403 | 0.028 | 3 |
CaSnS3 (mp-866565) | 0.6186 | 0.235 | 3 |
NaNbO3 (mp-1078295) | 0.6303 | 0.000 | 3 |
LiMnOF2 (mp-765319) | 0.6722 | 0.107 | 4 |
LiMnOF2 (mp-766924) | 0.7242 | 0.097 | 4 |
Na2GeTeO6 (mp-10340) | 0.7268 | 0.000 | 4 |
Li3MnV4O12 (mp-771987) | 0.7331 | 0.285 | 4 |
LiCoOF2 (mp-849507) | 0.7335 | 0.345 | 4 |
Zn3As2 (mp-568240) | 0.1701 | 0.001 | 2 |
Cd3As2 (mp-1372) | 0.2108 | 0.002 | 2 |
Zn3P2 (mp-2071) | 0.2139 | 0.000 | 2 |
Zn3As2 (mp-15700) | 0.2509 | 0.004 | 2 |
Zn3As2 (mp-680580) | 0.1897 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd As |
Final Energy/Atom-2.5099 eV |
Corrected Energy-200.7916 eV
-200.7916 eV = -200.7916 eV (uncorrected energy)
|
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)