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-1.881 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.429 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 240.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 240.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 160.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 240.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 240.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 160.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 80.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 80.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 80.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 160.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 240.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 240.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 160.2 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 240.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 80.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 160.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 160.2 |
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 |
---|---|---|---|
Nd10US16 (mp-685926) | 0.1778 | 0.028 | 3 |
Pr10US16 (mp-675336) | 0.1544 | 0.028 | 3 |
Ce10US16 (mp-676880) | 0.1460 | 0.018 | 3 |
La10US16 (mp-675741) | 0.1612 | 0.033 | 3 |
La6YbSe10 (mp-530910) | 0.2902 | 0.000 | 3 |
Ce2Se3 (mp-32578) | 0.0606 | 0.000 | 2 |
Sm2Se3 (mp-32594) | 0.0452 | 0.048 | 2 |
Ce2S3 (mp-32629) | 0.0601 | 0.034 | 2 |
Pr2Se3 (mp-32689) | 0.0178 | 0.000 | 2 |
La2Se3 (mp-32798) | 0.0593 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Se |
Final Energy/Atom-5.8861 eV |
Corrected Energy-235.4423 eV
-235.4423 eV = -235.4423 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)