material

TiO

ID:

mp-755264

DOI:

10.17188/1289883


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.821 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.056 eV

The 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.

Density
5.41 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TiO
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 1 1> <0 0 1> 0.002 89.8
Te2W (mp-22693) <0 0 1> <1 1 1> 0.003 154.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.006 116.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 16.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.006 72.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.009 200.1
C (mp-66) <1 0 0> <1 0 0> 0.012 64.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.013 84.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.013 62.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.017 64.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.021 104.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.032 72.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.037 72.0
Au (mp-81) <1 1 1> <0 0 1> 0.038 89.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.040 97.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.052 214.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.057 169.2
Cu (mp-30) <1 1 1> <0 0 1> 0.068 89.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.077 64.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.077 200.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.098 95.2
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.104 208.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.111 72.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.114 80.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.115 221.1
InP (mp-20351) <1 1 1> <0 0 1> 0.118 62.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.131 32.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.132 131.3
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.143 285.5
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.156 278.8
NaCl (mp-22862) <1 1 1> <1 0 1> 0.161 169.2
C (mp-48) <1 0 0> <0 0 1> 0.162 76.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.168 64.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.176 136.1
C (mp-66) <1 1 1> <0 0 1> 0.179 89.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.185 40.0
AlN (mp-661) <1 0 1> <0 0 1> 0.197 89.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.201 232.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.203 186.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.207 136.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.208 16.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.208 89.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.212 160.1
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.212 179.8
InP (mp-20351) <1 0 0> <1 0 0> 0.221 72.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.225 208.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.233 138.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.252 27.6
C (mp-48) <0 0 1> <0 0 1> 0.263 20.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.268 221.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
449 120 113 0 0 0
120 449 113 0 0 0
113 113 547 0 0 0
0 0 0 164 0 0
0 0 0 0 164 0
0 0 0 0 0 164
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.4 0 0 0
-0.6 2.5 -0.4 0 0 0
-0.4 -0.4 2 0 0 0
0 0 0 6.1 0 0
0 0 0 0 6.1 0
0 0 0 0 0 6.1
Shear Modulus GV
172 GPa
Bulk Modulus KV
238 GPa
Shear Modulus GR
170 GPa
Bulk Modulus KR
236 GPa
Shear Modulus GVRH
171 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
260
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O
Final Energy/Atom
-8.8871 eV
Corrected Energy
-18.4766 eV
-18.4766 eV = -17.7743 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)