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-3.140 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Zr2Si2PO12 |
Band Gap4.429 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> | <1 0 1> | 258.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 -1> | 120.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 258.3 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 240.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.2 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 120.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 242.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 240.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 86.1 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 120.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 293.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 86.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 258.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 258.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.5 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 242.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 0> | 245.7 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 86.1 |
CdTe (mp-406) | <1 1 0> | <0 1 -1> | 120.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.4 |
SiC (mp-7631) | <1 1 0> | <0 1 -1> | 240.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 258.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 258.3 |
SiC (mp-7631) | <1 0 1> | <1 1 -1> | 141.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 86.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 258.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 220.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 293.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 220.1 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 172.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 220.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 73.4 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 86.1 |
InSb (mp-20012) | <1 1 0> | <0 1 -1> | 120.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 -1> | 240.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 258.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 258.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 220.1 |
Au (mp-81) | <1 0 0> | <1 0 1> | 86.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 -1 0> | 245.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 225.5 |
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) | 0.6685 | 0.006 | 3 |
BaReN3 (mp-989637) | 0.6549 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.6602 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.6473 | 0.000 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.6620 | 0.000 | 3 |
Na2CoP2O7 (mp-1013577) | 0.4860 | 0.022 | 4 |
Li3Fe2(PO4)3 (mp-705329) | 0.4395 | 0.028 | 4 |
Li3V2(PO4)3 (mp-705293) | 0.4200 | 0.026 | 4 |
Li3Cr2(PO4)3 (mp-697753) | 0.4252 | 0.021 | 4 |
Na3Sc2(PO4)3 (mp-16956) | 0.4637 | 0.000 | 4 |
Na3Zr2Si2PO12 (mp-695112) | 0.3395 | 0.010 | 5 |
Na3Zr2Si2PO12 (mp-39123) | 0.3465 | 0.016 | 5 |
Na7Zr4Si5PO24 (mp-677042) | 0.3050 | 0.005 | 5 |
Na11Zr8Si7P5O48 (mp-677528) | 0.3515 | 0.018 | 5 |
Na13Zr8Si9(PO16)3 (mp-695515) | 0.3307 | 0.008 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5757 | 0.065 | 6 |
Na17Zr7Sc5Si6(PO6)12 (mp-693746) | 0.4452 | 0.019 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6196 | 0.025 | 6 |
Na25Zr11Sc5Si12(PO8)12 (mp-693682) | 0.5020 | 0.026 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.5530 | 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-7.5537 eV |
Corrected Energy-319.0041 eV
-319.0041 eV = -302.1491 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)