Final Magnetic Moment2.015 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.831 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaTiPO5 + Na4TiP2O9 + NaTi2(PO4)3 + P |
Band Gap0.000 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 274.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 205.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 274.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 205.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 205.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 274.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 274.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 205.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 274.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 68.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 274.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 205.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 274.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 274.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 274.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 205.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 68.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 274.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 205.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 68.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 205.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 205.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 274.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 274.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 68.6 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 274.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 274.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 274.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 68.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 274.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 274.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 205.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 68.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 205.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 68.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 274.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 68.6 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.5515 | 0.344 | 3 |
MnCrO4 (mp-769911) | 0.4919 | 0.073 | 3 |
ZnCrO4 (mp-772296) | 0.5089 | 0.017 | 3 |
MgCrO4 (mp-540704) | 0.5342 | 0.902 | 3 |
CrCdO4 (mp-19630) | 0.5001 | 0.013 | 3 |
Na3Fe2(PO4)3 (mp-764157) | 0.0823 | 0.094 | 4 |
NaSn2(PO4)3 (mp-759838) | 0.4688 | 0.030 | 4 |
VSnPO5 (mp-566025) | 0.4462 | 0.000 | 4 |
NaTi2(PO4)3 (mp-776599) | 0.4047 | 0.031 | 4 |
MgSi2SnO6 (mvc-6482) | 0.4847 | 0.072 | 4 |
Li7CrFe3(PO4)6 (mp-765435) | 0.4875 | 0.724 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.4663 | 0.127 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.4741 | 1.539 | 5 |
Mn3VSn2(PO4)6 (mp-861181) | 0.4864 | 0.097 | 5 |
Na3Mg3In(SO4)6 (mp-532701) | 0.4857 | 0.000 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4729 | 0.068 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5379 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.5370 | 0.023 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5194 | 0.015 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.4711 | 0.087 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv P O |
Final Energy/Atom-7.1768 eV |
Corrected Energy-303.5599 eV
Uncorrected energy = -287.0719 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -303.5599 eV
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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)