Final Magnetic Moment0.033 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-2.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.274 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. |
Density5.38 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.000 | 223.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.002 | 165.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.005 | 208.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.006 | 147.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.007 | 234.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.007 | 234.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.007 | 165.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.008 | 52.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.009 | 165.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.012 | 78.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.013 | 223.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.017 | 165.6 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.027 | 223.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.032 | 208.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.037 | 331.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.039 | 147.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.041 | 276.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.044 | 294.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.050 | 202.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.060 | 92.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.078 | 276.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.079 | 127.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.082 | 286.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.085 | 104.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.088 | 349.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.091 | 95.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.091 | 234.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 1> | 0.091 | 223.1 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.094 | 312.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.094 | 95.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.095 | 202.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.103 | 73.6 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.108 | 128.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.108 | 55.2 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.109 | 286.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.110 | 234.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.134 | 165.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 0.134 | 260.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.135 | 312.8 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.142 | 294.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.147 | 182.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.165 | 31.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.177 | 104.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.178 | 26.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.181 | 223.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.181 | 286.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.184 | 239.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.189 | 276.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.207 | 95.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.207 | 349.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
531 | 71 | 71 | 0 | 0 | 0 |
71 | 531 | 71 | 0 | 0 | 0 |
71 | 71 | 531 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.9 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 1.9 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 57.9 | 0 | 0 |
0 | 0 | 0 | 0 | 57.9 | 0 |
0 | 0 | 0 | 0 | 0 | 57.9 |
Shear Modulus GV103 GPa |
Bulk Modulus KV224 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR224 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH224 GPa |
Elastic Anisotropy13.69 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
LuAs (mp-2017) | 0.0000 | 0.000 | 2 |
ErS (mp-1623) | 0.0000 | 0.000 | 2 |
ZnO (mp-2229) | 0.0000 | 0.148 | 2 |
LuP (mp-10192) | 0.0000 | 0.000 | 2 |
EuO (mp-21394) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 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-8.7126 eV |
Corrected Energy-18.1274 eV
-18.1274 eV = -17.4251 eV (uncorrected energy) - 0.7023 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)