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-0.171 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. |
Density4.74 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 219.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 258.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 258.0 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 258.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 109.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 109.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 219.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 219.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 219.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 219.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 287.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 219.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 219.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 287.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 191.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 109.8 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 219.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 219.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 -1> | 258.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 191.7 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 191.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 219.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 191.7 |
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 |
---|---|---|---|
CaSiPt (mp-8983) | 0.6723 | 0.032 | 3 |
Nb3(CuTe3)2 (mp-675608) | 0.6671 | 0.277 | 3 |
TlAgTe (mp-5874) | 0.6619 | 0.000 | 3 |
Sc3Re2Si3 (mp-542607) | 0.6893 | 0.111 | 3 |
NaGeAu (mp-9249) | 0.6680 | 0.000 | 3 |
Mg2Si3 (mp-1072994) | 0.6689 | 0.162 | 2 |
Mg2Si3 (mp-1073438) | 0.6426 | 0.263 | 2 |
Mg4Si3 (mp-1074276) | 0.6804 | 0.137 | 2 |
Mg3Si4 (mp-1075240) | 0.6928 | 0.216 | 2 |
MgSi2 (mp-1073387) | 0.5709 | 0.212 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sn_d |
Final Energy/Atom-3.2695 eV |
Corrected Energy-78.4671 eV
-78.4671 eV = -78.4671 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)