Final Magnetic Moment0.010 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-3.145 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Zr2Si2PO12 + Na2ZrSi2O7 + Na3PO4 + ZrO2 |
Band Gap4.419 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 150.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 171.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 171.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 293.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 171.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 220.2 |
CdTe (mp-406) | <1 0 0> | <1 -1 1> | 171.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 293.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 149.2 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 143.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 220.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 171.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 220.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 220.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 73.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 186.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 149.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 220.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 293.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 220.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 293.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 146.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 146.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 293.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 293.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 220.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 220.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 293.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 293.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 220.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 293.6 |
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 |
---|---|---|---|
BaReN3 (mp-989637) | 0.7197 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.7137 | 0.000 | 3 |
LaCrN3 (mp-989612) | 0.7294 | 0.000 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.7304 | 0.000 | 3 |
YCr3O9 (mvc-15235) | 0.6387 | 0.171 | 3 |
Li3Fe2(PO4)3 (mp-705329) | 0.4746 | 0.266 | 4 |
Li3V2(PO4)3 (mp-705293) | 0.4607 | 0.040 | 4 |
Li3Ti2(PO4)3 (mp-757671) | 0.5587 | 0.068 | 4 |
Li3Cr2(PO4)3 (mp-697753) | 0.4817 | 0.017 | 4 |
Na3Sc2(PO4)3 (mp-16956) | 0.4429 | 0.000 | 4 |
Na3Zr2Si2PO12 (mp-686312) | 0.3430 | 0.007 | 5 |
Na3Zr2Si2PO12 (mp-695112) | 0.3606 | 0.010 | 5 |
Na3Zr2Si2PO12 (mp-677437) | 0.3307 | 0.018 | 5 |
Na11Zr8Si7P5O48 (mp-677528) | 0.2814 | 0.019 | 5 |
Na3Zr2Si2PO12 (mp-695354) | 0.2928 | 0.005 | 5 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.7226 | 0.158 | 6 |
Na17Zr7Sc5Si6(PO6)12 (mp-693746) | 0.5619 | 0.020 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.7058 | 0.033 | 6 |
Na25Zr11Sc5Si12(PO8)12 (mp-693682) | 0.3990 | 0.031 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.7251 | 0.087 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zr_sv Si P O |
Final Energy/Atom-7.5190 eV |
Corrected Energy-642.7497 eV
-642.7497 eV = -609.0398 eV (uncorrected energy) - 33.7099 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)