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-1.843 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2ZnGeO4 + Na4Ge9O20 + Zn2GeO4 + H2O |
Band Gap3.218 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 234.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 165.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 165.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 174.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 174.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 232.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 234.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 174.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 116.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 232.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 165.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 116.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 116.2 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 165.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 174.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 174.3 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 165.0 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 165.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 174.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 174.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 165.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 232.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 232.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 174.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 165.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 116.2 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 165.0 |
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 |
---|---|---|---|
NaP(HO2)2 (mp-24109) | 0.6912 | 0.000 | 4 |
NaPH4O5 (mp-554288) | 0.6867 | 0.008 | 4 |
Na2PH3O5 (mp-644245) | 0.6953 | 0.008 | 4 |
NaAsH4O5 (mp-559005) | 0.6508 | 0.008 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.6017 | 0.186 | 4 |
Na3Zn4As3H12O19 (mp-850445) | 0.6956 | 0.017 | 5 |
Na2ZnP2(H5O6)2 (mp-707459) | 0.7111 | 0.016 | 5 |
KPH3NO3 (mp-706676) | 0.6999 | 0.071 | 5 |
Na3LiMo2(H6O7)2 (mp-735483) | 0.6027 | 0.008 | 5 |
CaZnSiH2O5 (mp-696853) | 0.6779 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn Ge_d H O |
Final Energy/Atom-5.3754 eV |
Corrected Energy-776.0055 eV
-776.0055 eV = -731.0589 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction)
|
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)