material

TiO

ID:

mp-755300

DOI:

10.17188/1289892


Material Details

Final Magnetic Moment
1.025 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.807 eV

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

Energy Above Hull / Atom
0.070 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
4.66 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.000 115.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 94.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 66.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.002 28.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 23.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 16.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.005 300.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.005 267.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.007 307.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.012 94.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.016 217.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.020 70.9
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.020 259.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.020 202.5
Si (mp-149) <1 0 0> <1 0 0> 0.021 150.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.024 94.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.025 150.3
Ge (mp-32) <1 1 0> <1 1 0> 0.026 47.2
Ge (mp-32) <1 0 0> <1 0 0> 0.026 33.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.027 28.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.027 28.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.027 86.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.031 259.8
GaN (mp-804) <0 0 1> <1 1 1> 0.034 115.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.036 307.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.045 202.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.048 334.0
BN (mp-984) <0 0 1> <1 1 1> 0.049 86.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.059 150.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.060 259.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.065 86.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.070 115.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.071 115.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.071 202.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.074 133.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.076 259.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.077 317.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.081 47.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.081 33.4
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.081 231.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.085 165.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.088 165.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.113 212.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.115 188.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.118 150.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.123 283.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.124 212.6
CdS (mp-672) <1 1 0> <1 1 1> 0.130 347.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.130 47.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.130 33.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 172 172 0 0 0
172 278 172 0 0 0
172 172 278 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.6 -2.6 0 0 0
-2.6 6.8 -2.6 0 0 0
-2.6 -2.6 6.8 0 0 0
0 0 0 20.3 0 0
0 0 0 0 20.3 0
0 0 0 0 0 20.3
Shear Modulus GV
51 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O
Final Energy/Atom
-8.8726 eV
Corrected Energy
-55.3427 eV
-55.3427 eV = -53.2359 eV (uncorrected energy) - 2.1069 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)