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-1.532 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2PHO3 + H2O + H2 + P |
Band Gap4.995 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 178.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 153.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 153.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 153.8 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 178.9 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 178.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 153.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 153.8 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlTeI7 (mp-29407) | 0.6745 | 0.000 | 3 |
AlSeBr7 (mp-29408) | 0.7327 | 0.000 | 3 |
InTeI7 (mp-680058) | 0.6838 | 0.000 | 3 |
ReBiO5 (mvc-8758) | 0.7286 | 0.061 | 3 |
GaTeI7 (mp-29541) | 0.6610 | 0.000 | 3 |
Mn2Si(H2O3)2 (mp-743571) | 0.4714 | 0.383 | 4 |
Hg3H4S2O11 (mp-721053) | 0.5359 | 0.003 | 4 |
Fe2P2H4O9 (mp-541954) | 0.5255 | 0.000 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.5494 | 0.091 | 4 |
Fe2P2H4O9 (mp-634459) | 0.5501 | 0.000 | 4 |
Mg2Cu2P2(H4O5)3 (mp-759001) | 0.5268 | 0.019 | 5 |
Na2P2H12O11F2 (mp-762852) | 0.4762 | 0.026 | 5 |
NaH8SNO6 (mp-540714) | 0.4788 | 0.005 | 5 |
Mg2Cu2P2(H4O5)3 (mp-740757) | 0.4977 | 0.021 | 5 |
Ca2Mn3P3H6O17 (mp-735626) | 0.5161 | 0.199 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.5407 | 0.124 | 6 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.6614 | 0.517 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5533 | 0.170 | 6 |
FeH14C4NOF4 (mp-566219) | 0.6370 | 0.190 | 6 |
NaH2CSO4F3 (mp-601202) | 0.6517 | 0.162 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7333 | 0.215 | 7 |
Na5P3H48C4N(O9F)3 (mp-738718) | 0.7472 | 0.047 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H O |
Final Energy/Atom-5.1364 eV |
Corrected Energy-902.2396 eV
-902.2396 eV = -862.9114 eV (uncorrected energy) - 39.3282 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)