material

TiO

ID:

mp-754333

DOI:

10.17188/1289345


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
-2.786 eV

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

Energy Above Hull / Atom
0.091 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 28.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 91.5
C (mp-48) <0 0 1> <0 0 1> 0.003 21.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 28.2
Al (mp-134) <1 1 1> <0 0 1> 0.008 28.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.009 31.8
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.019 198.7
Al (mp-134) <1 1 0> <1 0 1> 0.034 69.5
C (mp-48) <1 0 0> <0 0 1> 0.037 77.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.039 133.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.045 156.3
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.047 137.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.051 345.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.058 198.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.058 176.1
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.063 138.9
Ni (mp-23) <1 1 1> <0 0 1> 0.067 21.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.070 312.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.071 112.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.073 69.5
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.075 238.1
Cu (mp-30) <1 1 1> <0 0 1> 0.089 91.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.093 55.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.102 138.9
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.105 238.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.114 79.4
Ni (mp-23) <1 0 0> <1 1 1> 0.119 85.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.127 112.7
Au (mp-81) <1 1 1> <0 0 1> 0.130 91.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.133 206.4
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.141 104.2
CdS (mp-672) <1 1 1> <1 0 0> 0.145 206.4
SiC (mp-11714) <1 0 1> <1 1 0> 0.147 192.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.160 31.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.174 119.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.180 274.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.183 86.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.192 190.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.193 63.4
Ge (mp-32) <1 1 0> <1 0 1> 0.193 138.9
Al (mp-134) <1 0 0> <0 0 1> 0.206 112.7
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.206 220.0
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.219 330.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.222 105.6
PbS (mp-21276) <1 1 0> <0 0 1> 0.227 253.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.231 69.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.233 79.4
C (mp-48) <1 0 1> <0 0 1> 0.237 162.0
Te2W (mp-22693) <0 0 1> <1 0 1> 0.243 156.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.249 105.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
433 117 130 0 0 0
117 433 130 0 0 0
130 130 435 0 0 0
0 0 0 155 0 0
0 0 0 0 155 0
0 0 0 0 0 158
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.5 -0.6 0 0 0
-0.5 2.6 -0.6 0 0 0
-0.6 -0.6 2.7 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.5 0
0 0 0 0 0 6.3
Shear Modulus GV
155 GPa
Bulk Modulus KV
229 GPa
Shear Modulus GR
155 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
155 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
132
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O
Final Energy/Atom
-8.8521 eV
Corrected Energy
-36.8129 eV
-36.8129 eV = -35.4083 eV (uncorrected energy) - 1.4046 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)