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 / Atom0.407 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.407 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. |
Density7.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd + N2 |
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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 242.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 171.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 121.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 121.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 171.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 171.3 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 171.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 121.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 171.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 171.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 121.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 121.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 171.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 171.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 171.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 121.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 171.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 121.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 242.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 121.1 |
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 |
---|---|---|---|
DyY7O12 (mp-766292) | 0.3712 | 0.001 | 3 |
Tb(BiO2)3 (mp-757715) | 0.3237 | 0.037 | 3 |
Dy29Y3O48 (mp-774100) | 0.3753 | 0.000 | 3 |
Y13Ho19O48 (mp-758033) | 0.3751 | 0.000 | 3 |
Sm3Bi5O12 (mp-757507) | 0.3225 | 0.038 | 3 |
Li3MnNb4O12 (mp-782651) | 0.4439 | 0.185 | 4 |
CaLa2BiO6 (mvc-15176) | 0.4065 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.4492 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.4388 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4547 | 0.672 | 4 |
V2O3 (mp-716276) | 0.3174 | 0.039 | 2 |
Zn3N2 (mp-9460) | 0.2807 | 0.000 | 2 |
Lu2O3 (mp-1427) | 0.3411 | 0.000 | 2 |
Sc2O3 (mp-216) | 0.3050 | 0.000 | 2 |
V2O3 (mp-25787) | 0.3000 | 0.039 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.4906 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5788 | 0.080 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.6648 | 0.060 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5407 | 0.056 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6344 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd N |
Final Energy/Atom-3.3278 eV |
Corrected Energy-133.1131 eV
-133.1131 eV = -133.1131 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)