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-3.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4TiP2O9 + Na4P2O7 + NaTi2(PO4)3 + AlPO4 |
Band Gap2.442 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 -1> | 248.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 253.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 266.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 248.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 152.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 128.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 256.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 256.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 266.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 333.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 256.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 333.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 333.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 199.9 |
C (mp-66) | <1 0 0> | <1 0 -1> | 266.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 248.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 128.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 333.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 256.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 333.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 333.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 253.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 253.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 266.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 266.6 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 128.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 333.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 256.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 333.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 253.4 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 128.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 333.2 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 266.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 -1> | 266.1 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 128.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 152.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 266.6 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 266.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 333.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 199.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 333.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 126.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 66.6 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 256.5 |
WSe2 (mp-1821) | <1 1 1> | <0 1 0> | 256.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 266.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 333.2 |
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 |
---|---|---|---|
Mn2Cr3O12 (mp-764449) | 0.6782 | 0.216 | 3 |
MnPO4 (mp-773411) | 0.6578 | 0.344 | 3 |
Ti5(PO5)4 (mp-559530) | 0.6837 | 0.000 | 3 |
Cr3AgO8 (mp-560237) | 0.6567 | 0.000 | 3 |
Mo2(PO4)3 (mp-704253) | 0.6850 | 0.001 | 3 |
NaTi2(PO4)3 (mp-6761) | 0.5337 | 0.000 | 4 |
V2Sn(PO4)3 (mp-853198) | 0.5310 | 0.094 | 4 |
LiGe2(PO4)3 (mp-1021510) | 0.5249 | 0.016 | 4 |
CaTi4(PO4)6 (mp-16831) | 0.5223 | 0.000 | 4 |
NaMo2(PO4)3 (mp-558161) | 0.5272 | 0.003 | 4 |
Na7AlSn11(PO4)18 (mp-686729) | 0.3874 | 0.005 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.4952 | 0.084 | 5 |
V3CoSn2(PO4)6 (mp-775609) | 0.4873 | 0.084 | 5 |
LiVSn3(PO4)6 (mp-770969) | 0.4761 | 0.024 | 5 |
Na2TiCr(PO4)3 (mp-744924) | 0.4694 | 0.000 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.5516 | 0.009 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.4510 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.3373 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.3803 | 0.014 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.5377 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv Al P O |
Final Energy/Atom-7.5921 eV |
Corrected Energy-587.9336 eV
-587.9336 eV = -554.2237 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)