Final Magnetic Moment0.018 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-3.143 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Zr2Si2PO12 + ZrSiO4 + Na4P2O7 + ZrO2 |
Band Gap4.125 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 299.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 299.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 299.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 224.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 224.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 224.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 149.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 299.9 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.6687 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.7289 | 0.019 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.7012 | 0.000 | 3 |
Mn6P7O24 (mp-504168) | 0.7486 | 0.003 | 3 |
Na5V4(PO4)6 (mp-764294) | 0.5589 | 0.105 | 4 |
Na3Fe2(PO4)3 (mp-764128) | 0.5823 | 0.242 | 4 |
Li3Fe2(PO4)3 (mp-705329) | 0.5586 | 0.266 | 4 |
Li3V2(PO4)3 (mp-705293) | 0.5653 | 0.040 | 4 |
Li3Cr2(PO4)3 (mp-697753) | 0.5618 | 0.017 | 4 |
Na3Zr2Si2PO12 (mp-686312) | 0.4988 | 0.007 | 5 |
Na13Zr7Si5P7O48 (mp-695390) | 0.4659 | 0.034 | 5 |
Na3Zr2Si2PO12 (mp-695112) | 0.2638 | 0.010 | 5 |
Na10Zr6Si7(PO18)2 (mp-677336) | 0.4266 | 0.015 | 5 |
Na13Zr8Si9(PO16)3 (mp-695515) | 0.4736 | 0.009 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.6893 | 0.095 | 6 |
Na17Zr7Sc5Si6(PO6)12 (mp-693746) | 0.5951 | 0.020 | 6 |
Na25Zr11Sc5Si12(PO8)12 (mp-693682) | 0.5554 | 0.031 | 6 |
LiVCrP2(HO5)2 (mp-765123) | 0.7368 | 0.147 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.7062 | 0.101 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zr_sv Si P O |
Final Energy/Atom-7.5815 eV |
Corrected Energy-952.7677 eV
-952.7677 eV = -902.2029 eV (uncorrected energy) - 50.5649 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)