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-3.143 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Zr2Si2PO12 + Na2ZrSi2O7 + Na3PO4 + ZrO2 |
Band Gap4.449 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 243.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 259.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 223.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 223.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 244.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 223.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 244.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 243.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 86.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 121.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 298.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 86.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 223.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 259.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 259.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 299.7 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 244.6 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 86.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 259.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 121.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.6 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 243.6 |
SiC (mp-7631) | <1 0 1> | <1 1 -1> | 143.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 259.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 298.5 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 1> | 259.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 223.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 86.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 259.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 223.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 149.3 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 259.5 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 172.8 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 86.4 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 121.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 74.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 150.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 259.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 74.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 298.5 |
Si (mp-149) | <1 1 1> | <1 1 0> | 259.5 |
Au (mp-81) | <1 0 0> | <0 1 1> | 86.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 -1 0> | 122.6 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.7136 | 0.007 | 3 |
SrReN3 (mp-989623) | 0.7322 | 0.000 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.7131 | 0.000 | 3 |
Mn2PO5 (mp-770540) | 0.7142 | 0.018 | 3 |
Ca2SiO4 (mp-675299) | 0.6813 | 0.105 | 3 |
Li3V2(PO4)3 (mp-705293) | 0.5195 | 0.040 | 4 |
Na3V2(PO4)3 (mp-777202) | 0.3661 | 0.028 | 4 |
Na3Fe2(PO4)3 (mp-565252) | 0.4022 | 0.195 | 4 |
Li3Cr2(PO4)3 (mp-697753) | 0.5208 | 0.017 | 4 |
Na3Sc2(PO4)3 (mp-16956) | 0.5196 | 0.000 | 4 |
Na3Zr2Si2PO12 (mp-695112) | 0.4120 | 0.010 | 5 |
Na2FeSn(PO4)3 (mp-694930) | 0.3850 | 0.008 | 5 |
Na3Zr2Si2PO12 (mp-39123) | 0.4167 | 0.016 | 5 |
Na3Zr2Si2PO12 (mp-677437) | 0.3050 | 0.018 | 5 |
Na3MgZr(PO4)3 (mp-690382) | 0.3625 | 0.006 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5415 | 0.068 | 6 |
Na17Zr7Sc5Si6(PO6)12 (mp-693746) | 0.4305 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-743387) | 0.6003 | 0.023 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.5986 | 0.023 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.4631 | 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-7.4799 eV |
Corrected Energy-323.5307 eV
-323.5307 eV = -306.6757 eV (uncorrected energy) - 16.8550 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)