Final Magnetic Moment0.283 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-2.803 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.000 | 115.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.000 | 94.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.000 | 66.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.002 | 28.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.002 | 23.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.002 | 16.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.005 | 300.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.005 | 267.2 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.007 | 307.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.012 | 94.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.016 | 217.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.020 | 70.9 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.020 | 259.8 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.020 | 202.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.021 | 150.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.024 | 94.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.025 | 150.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.026 | 47.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.026 | 33.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.027 | 28.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.027 | 28.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.027 | 86.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.031 | 259.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.034 | 115.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.036 | 307.0 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.045 | 202.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.048 | 334.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.049 | 86.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.059 | 150.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.060 | 259.8 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.065 | 86.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.070 | 115.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.071 | 115.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.071 | 202.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.074 | 133.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.076 | 259.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.077 | 317.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.081 | 47.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.081 | 33.4 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.081 | 231.4 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.085 | 165.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.088 | 165.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.113 | 212.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.115 | 188.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.118 | 150.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.123 | 283.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.124 | 212.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.130 | 347.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.130 | 47.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.130 | 33.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
278 | 172 | 172 | 0 | 0 | 0 |
172 | 278 | 172 | 0 | 0 | 0 |
172 | 172 | 278 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 6.8 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 20.3 | 0 | 0 |
0 | 0 | 0 | 0 | 20.3 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV51 GPa |
Bulk Modulus KV207 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR207 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH207 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TcN (mp-1019319) | 0.0000 | 0.000 | 2 |
ReN (mp-1019052) | 0.0000 | 0.000 | 2 |
OsN (mp-1018849) | 0.0000 | 0.461 | 2 |
IrN (mp-1018734) | 0.0000 | 0.708 | 2 |
NbO (mp-2311) | 0.0000 | 0.000 | 2 |
I (mp-601148) | 0.2509 | 0.132 | 1 |
Br (mp-1010048) | 0.3849 | 0.201 | 1 |
C (mp-1056957) | 0.6967 | 2.616 | 1 |
Explore more synthesis descriptions for materials of composition TiO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.8736 eV |
Corrected Energy-55.3485 eV
-55.3485 eV = -53.2416 eV (uncorrected energy) - 2.1069 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)