Final Magnetic Moment0.004 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-0.973 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3AuS2 + NaAuS |
Band Gap2.216 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 178.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 227.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 151.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 75.9 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 162.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 151.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 227.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 75.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 227.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 75.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 227.8 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 178.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 303.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 303.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 227.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 227.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 303.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 227.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 227.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 303.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 303.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 303.7 |
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material | dissimilarity | Ehull | # of elements |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Au S |
Final Energy/Atom-3.5515 eV |
Corrected Energy-271.6288 eV
-271.6288 eV = -255.7057 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)
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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)