Final Magnetic Moment0.005 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-1.407 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density1.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2GeS3 + Na2GeO3 + H2O |
Band Gap3.095 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 152.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 152.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 150.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 196.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 150.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 196.9 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 150.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 196.9 |
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 |
---|---|---|---|
Al(HO)3 (mp-626631) | 0.7246 | 0.084 | 3 |
Ag(H7O4)2 (mp-777775) | 0.7143 | 0.069 | 3 |
Na5P3(H3O4)4 (mp-703521) | 0.6687 | 0.019 | 4 |
Na2SiH16O11 (mp-504605) | 0.7418 | 0.011 | 4 |
NaH5SO4 (mp-540554) | 0.5607 | 0.027 | 4 |
Na3PH12CO11 (mp-774757) | 0.6909 | 0.084 | 5 |
Na3PH22(SO4)3 (mp-761853) | 0.6389 | 0.043 | 5 |
Na3PH16(SO2)4 (mp-540885) | 0.5793 | 0.013 | 5 |
KV5Zn(H8O11)2 (mp-744332) | 0.7077 | 0.325 | 5 |
Na4Sn2H26Se6O13 (mp-707327) | 0.5547 | 0.011 | 5 |
Na5P3H48C4N(O9F)3 (mp-738718) | 0.7038 | 0.047 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ge_d H S O |
Final Energy/Atom-4.8568 eV |
Corrected Energy-982.4490 eV
-982.4490 eV = -932.5054 eV (uncorrected energy) - 49.9436 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)