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-2.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density4.87 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.021 | 310.7 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.034 | 287.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.036 | 208.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.043 | 24.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.043 | 258.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.044 | 219.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.045 | 155.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.047 | 51.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.047 | 155.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.051 | 194.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.051 | 194.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.059 | 219.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.059 | 155.3 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.077 | 310.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.077 | 219.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.078 | 155.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.080 | 24.4 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 0.081 | 261.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.083 | 122.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 -1> | 0.088 | 261.3 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.092 | 51.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.104 | 170.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.104 | 219.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.109 | 73.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.117 | 366.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.119 | 155.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 -1> | 0.121 | 326.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.131 | 207.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.139 | 350.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.143 | 260.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.158 | 219.6 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.169 | 97.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.173 | 117.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.173 | 219.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.176 | 172.7 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.179 | 155.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.189 | 73.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.189 | 272.9 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.191 | 366.0 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.193 | 195.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.203 | 317.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.224 | 244.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.231 | 219.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.233 | 310.7 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.237 | 219.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 1> | 0.237 | 155.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.241 | 170.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.242 | 268.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.243 | 219.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.245 | 219.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
323 | 108 | 150 | 0 | -9 | 0 |
108 | 427 | 101 | 0 | -5 | 0 |
150 | 101 | 293 | 0 | 1 | 0 |
0 | 0 | 0 | 90 | 0 | -1 |
-9 | -5 | 1 | 0 | 133 | 0 |
0 | 0 | 0 | -1 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -0.6 | -1.9 | 0 | 0.3 | 0 |
-0.6 | 2.6 | -0.6 | 0 | 0.1 | 0 |
-1.9 | -0.6 | 4.6 | 0 | -0.2 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0.1 |
0.3 | 0.1 | -0.2 | 0 | 7.5 | 0 |
0 | 0 | 0 | 0.1 | 0 | 10.6 |
Shear Modulus GV109 GPa |
Bulk Modulus KV196 GPa |
Shear Modulus GR103 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH106 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiS2 (mp-849092) | 0.4880 | 0.306 | 2 |
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-8.9434 eV |
Corrected Energy-92.9459 eV
-92.9459 eV = -89.4344 eV (uncorrected energy) - 3.5114 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)