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-3.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ti5O12 + Na8Ti5O14 |
Band Gap3.647 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <0 1 0> | 51.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 124.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 256.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 153.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 168.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 153.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 168.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 267.2 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 248.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 204.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 256.0 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 124.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 130.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 168.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 200.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 153.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 256.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 51.2 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 248.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 256.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 256.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 84.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 168.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 252.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 200.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 84.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 256.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 307.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 84.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 252.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 133.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 256.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 252.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 153.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 256.0 |
CdTe (mp-406) | <1 1 0> | <1 1 -1> | 124.2 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 153.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 153.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 66.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 153.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 200.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 168.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.8 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 84.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 256.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 51.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 133.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 200.4 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.4838 | 0.026 | 3 |
Na2Ti2O5 (mp-779729) | 0.5183 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.4779 | 0.031 | 3 |
Cu2PO4 (mp-17281) | 0.5038 | 0.002 | 3 |
Na2V2O5 (mp-764595) | 0.4667 | 0.138 | 3 |
Li2CuP2O7 (mp-758486) | 0.4980 | 0.070 | 4 |
LiMnPO4 (mp-770763) | 0.4221 | 0.050 | 4 |
LiCuPO4 (mp-758796) | 0.4978 | 0.103 | 4 |
LiFePO4 (mp-765963) | 0.5020 | 0.481 | 4 |
LiNiPO4 (mp-762160) | 0.4588 | 0.186 | 4 |
LiFe2P2HO8 (mp-763773) | 0.6274 | 0.024 | 5 |
Li3BePCO7 (mp-771341) | 0.7147 | 0.051 | 5 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.6395 | 0.004 | 5 |
Li2PWO4F (mp-25728) | 0.6546 | 0.352 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.7248 | 0.033 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.7254 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv O |
Final Energy/Atom-7.4223 eV |
Corrected Energy-281.2480 eV
-281.2480 eV = -267.2022 eV (uncorrected energy) - 14.0458 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)