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-3.506 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.063 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.000 | 72.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.001 | 130.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.008 | 130.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.008 | 275.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.014 | 198.7 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.014 | 209.4 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.015 | 246.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.021 | 72.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.024 | 72.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.031 | 259.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.032 | 130.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.036 | 111.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.045 | 209.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.049 | 101.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.051 | 115.9 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.078 | 209.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.082 | 111.0 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.099 | 314.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.105 | 159.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.109 | 115.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.112 | 259.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.112 | 259.1 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 0 1> | 0.114 | 159.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.116 | 159.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.117 | 130.4 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.118 | 54.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.119 | 231.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.120 | 209.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.132 | 217.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.134 | 260.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.134 | 157.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.140 | 111.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.145 | 52.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.152 | 115.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.164 | 57.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.167 | 119.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.179 | 130.4 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.183 | 318.0 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.185 | 217.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.187 | 333.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.188 | 157.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.188 | 52.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.196 | 159.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.197 | 157.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.210 | 289.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.211 | 115.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.211 | 104.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.211 | 209.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.212 | 130.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.217 | 111.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
321 | 149 | 141 | 0 | 0 | 0 |
149 | 321 | 141 | 0 | 0 | 0 |
141 | 141 | 185 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -0.9 | -3 | 0 | 0 | 0 |
-0.9 | 4.9 | -3 | 0 | 0 | 0 |
-3 | -3 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 21.4 | 0 | 0 |
0 | 0 | 0 | 0 | 21.4 | 0 |
0 | 0 | 0 | 0 | 0 | 17.2 |
Shear Modulus GV57 GPa |
Bulk Modulus KV188 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR171 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH179 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.36 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.03 | -0.00 | 0.00 |
-0.00 | 7.03 | -0.00 |
0.00 | -0.00 | 6.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
78.01 | -0.00 | 0.00 |
-0.00 | 78.01 | -0.00 |
0.00 | -0.00 | 33.64 |
Polycrystalline dielectric constant
εpoly∞
6.84
|
Polycrystalline dielectric constant
εpoly
63.22
|
Refractive Index n2.62 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.968 | 11.756 | 11.389 | 5.778 | |||
pack_evans_james | -8.968 | 11.757 | 1.262 | 3.262 | |||
vinet | -8.969 | 11.750 | 11.573 | 4.988 | |||
tait | -8.968 | 11.749 | 1.277 | 5.397 | |||
birch_euler | -8.968 | 11.756 | 1.427 | 0.269 | |||
pourier_tarantola | -8.970 | 11.748 | 0.218 | 2.317 | |||
birch_lagrange | -8.978 | 11.752 | 0.809 | 6.003 | |||
murnaghan | -8.966 | 11.768 | 1.233 | 3.135 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiNbO4 (mp-755302) | 0.1060 | 0.054 | 3 |
TiVO4 (mp-780818) | 0.0690 | 0.043 | 3 |
TiFeO4 (mp-773534) | 0.1175 | 0.103 | 3 |
Ti15NbO32 (mp-1099073) | 0.1234 | 0.004 | 3 |
TiMnO4 (mp-775296) | 0.1328 | 0.053 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.4097 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.5360 | 0.303 | 4 |
LiV(OF)2 (mp-764229) | 0.4866 | 0.026 | 4 |
AlV(WO4)2 (mvc-704) | 0.5518 | 0.014 | 4 |
AlFe(WO4)2 (mvc-836) | 0.5602 | 0.266 | 4 |
FeO2 (mp-25517) | 0.1693 | 0.477 | 2 |
TeN2 (mvc-13772) | 0.1792 | 1.075 | 2 |
IrO2 (mp-1014261) | 0.1577 | 0.263 | 2 |
SnO2 (mp-755071) | 0.1128 | 0.057 | 2 |
TiO2 (mp-34688) | 0.1498 | 0.008 | 2 |
Explore more synthesis descriptions for materials of composition TiO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.9677 eV |
Corrected Energy-56.5542 eV
Uncorrected energy = -53.8062 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -56.5542 eV
|
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)