material

TiO
ID:

mp-755300
DOI:

10.17188/1289892

Material Details

Final Magnetic Moment
0.283 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
-2.803 eV

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

Energy Above Hull / Atom
0.113 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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TcN (mp-1019319) 0.0000 0.000 2
ReN (mp-1019052) 0.0000 0.000 2
OsN (mp-1018849) 0.0000 0.461 2
IrN (mp-1018734) 0.0000 0.708 2
NbO (mp-2311) 0.0000 0.000 2
I (mp-601148) 0.2509 0.132 1
Br (mp-1010048) 0.3849 0.201 1
C (mp-1056957) 0.6967 2.616 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/adma.201304338
As shown in Scheme 1, the synthesis is a straightforward process in a W/O emulsion system: Firstly, as-prepared graphite oxide was dispersed in water by ultrasonication for 30 min, followed by a low-s [...]
10.1002/celc.201300226
All solutions were freshly prepared with ultrapure water (18Mcm, Millipore Milli-Q). Chemicals were used as received from the supplier: FcMeOH (97%, Aldrich), KOH (85%, Panreac), and commercial T [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TiO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O
Final Energy/Atom
-8.8736 eV
Corrected Energy
-55.3485 eV
-55.3485 eV = -53.2416 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)