Final Magnetic Moment1.013 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-3.459 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3O5 + TiO2 |
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 MauguinP1 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 287.3 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 233.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 342.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 266.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 249.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 190.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 86.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 266.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 266.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 266.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 266.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 166.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 190.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 190.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 249.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 304.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.2 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 260.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 266.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 111.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 287.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 114.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 229.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 304.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 111.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 114.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 222.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 342.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 223.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 191.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 266.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.2 |
BN (mp-984) | <1 1 0> | <1 -1 1> | 233.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 229.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 190.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 249.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 114.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 76.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb2(CoO3)3 (mvc-13231) | 0.3969 | 0.239 | 3 |
Mn3Nb2O9 (mvc-12227) | 0.4348 | 0.085 | 3 |
Li3V2F9 (mp-767772) | 0.4160 | 0.146 | 3 |
Li2VF5 (mp-767940) | 0.4306 | 0.064 | 3 |
CaMn8O16 (mp-1003319) | 0.3837 | 0.008 | 3 |
Li2Fe2OF6 (mp-777626) | 0.3891 | 0.034 | 4 |
LiV6O7F5 (mp-777058) | 0.3726 | 0.097 | 4 |
Li3Nb3TeO12 (mp-754751) | 0.3930 | 0.018 | 4 |
Ta2TiZn2O8 (mvc-2345) | 0.4039 | 0.159 | 4 |
TiNb2Zn2O8 (mvc-3345) | 0.4025 | 0.120 | 4 |
Ti6O11 (mp-30524) | 0.1710 | 0.012 | 2 |
Ti8O15 (mp-565700) | 0.1229 | 0.015 | 2 |
Ti7O13 (mp-556724) | 0.0910 | 0.013 | 2 |
Ti6O11 (mp-680568) | 0.1725 | 0.012 | 2 |
Ti5O9 (mp-554715) | 0.1957 | 0.011 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.5053 | 0.036 | 5 |
Li4FeTe(WO6)2 (mp-771716) | 0.4678 | 0.163 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.5195 | 0.075 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.4861 | 0.070 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.5128 | 0.033 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.9676 eV |
Corrected Energy-490.1928 eV
-490.1928 eV = -466.3149 eV (uncorrected energy) - 23.8779 eV (MP Anion Correction)
|
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)