Final Magnetic Moment0.058 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-3.454 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 + Ti3O5 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 190.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 299.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 140.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 266.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 227.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 286.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 149.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 227.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 227.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 227.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 266.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 190.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 227.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 286.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 190.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 227.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 224.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 266.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 288.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 114.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.4 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 303.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 299.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 114.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 342.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 266.5 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 227.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 299.5 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 303.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 266.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 76.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 149.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 190.3 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 227.7 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 227.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 227.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 -1> | 227.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 224.7 |
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 |
---|---|---|---|
Al2SiO5 (mp-9515) | 0.4077 | 0.100 | 3 |
Nb2(CoO3)3 (mvc-13231) | 0.3702 | 0.239 | 3 |
Li3V2F9 (mp-767772) | 0.3998 | 0.145 | 3 |
Li2VF5 (mp-767940) | 0.3996 | 0.063 | 3 |
CaMn8O16 (mp-1003319) | 0.3715 | 0.008 | 3 |
Li2Fe2OF6 (mp-777626) | 0.3400 | 0.474 | 4 |
LiV6O7F5 (mp-777058) | 0.3305 | 0.097 | 4 |
Li3Nb3TeO12 (mp-754751) | 0.3701 | 0.018 | 4 |
Ta2TiZn2O8 (mvc-2345) | 0.3764 | 0.159 | 4 |
TiNb2Zn2O8 (mvc-3345) | 0.3747 | 0.120 | 4 |
Ti9O17 (mp-27273) | 0.1229 | 0.016 | 2 |
Ti6O11 (mp-30524) | 0.1073 | 0.012 | 2 |
Ti7O13 (mp-556724) | 0.1228 | 0.013 | 2 |
V8O15 (mp-637210) | 0.1927 | 0.156 | 2 |
Ti6O11 (mp-680568) | 0.1180 | 0.012 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.4838 | 0.036 | 5 |
Li4FeTe(WO6)2 (mp-771716) | 0.4339 | 0.163 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4880 | 0.168 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.4742 | 0.070 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.4913 | 3.405 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.9694 eV |
Corrected Energy-433.6628 eV
-433.6628 eV = -412.5941 eV (uncorrected energy) - 21.0687 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)