material

TiO
ID:

mp-1203
DOI:

10.17188/1188530

Tags: Titanium oxide (5/5) Titanium(II) oxide

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
NM
Formation Energy / Atom
-2.873 eV

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

Energy Above Hull / Atom
0.043 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
4.87 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 56694 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.021 310.7
Cu (mp-30) <1 0 0> <1 1 0> 0.034 287.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.036 208.5
Ag (mp-124) <1 1 0> <1 0 0> 0.043 24.4
TePb (mp-19717) <1 0 0> <1 0 1> 0.043 258.9
PbSe (mp-2201) <1 1 0> <1 0 0> 0.044 219.6
PbSe (mp-2201) <1 0 0> <1 0 1> 0.045 155.3
Ag (mp-124) <1 0 0> <1 0 1> 0.047 51.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.047 155.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.051 194.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.051 194.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.059 219.6
GaSb (mp-1156) <1 0 0> <1 0 1> 0.059 155.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.077 310.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.077 219.6
CdSe (mp-2691) <1 0 0> <1 0 1> 0.078 155.3
Au (mp-81) <1 1 0> <1 0 0> 0.080 24.4
AlN (mp-661) <0 0 1> <1 1 -1> 0.081 261.3
CdS (mp-672) <0 0 1> <1 0 0> 0.083 122.0
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.088 261.3
Au (mp-81) <1 0 0> <1 0 1> 0.092 51.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.104 170.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.104 219.6
Cu (mp-30) <1 1 0> <1 0 0> 0.109 73.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.117 366.0
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.119 155.3
CdWO4 (mp-19387) <0 1 1> <1 1 -1> 0.121 326.6
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.131 207.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.139 350.9
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.143 260.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.158 219.6
GaTe (mp-542812) <1 0 1> <1 0 0> 0.169 97.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.173 117.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.173 219.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.176 172.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.179 155.3
C (mp-66) <1 1 0> <1 0 0> 0.189 73.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.189 272.9
Cu (mp-30) <1 1 1> <1 0 0> 0.191 366.0
C (mp-48) <1 0 0> <0 1 1> 0.193 195.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.203 317.2
Mg (mp-153) <1 0 1> <1 0 0> 0.224 244.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.231 219.6
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.233 310.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.237 219.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 1> 0.237 155.3
C (mp-48) <1 1 1> <1 0 0> 0.241 170.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.242 268.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.243 219.6
Te2W (mp-22693) <1 1 0> <1 0 0> 0.245 219.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
323 108 150 0 -9 0
108 427 101 0 -5 0
150 101 293 0 1 0
0 0 0 90 0 -1
-9 -5 1 0 133 0
0 0 0 -1 0 95
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.6 -1.9 0 0.3 0
-0.6 2.6 -0.6 0 0.1 0
-1.9 -0.6 4.6 0 -0.2 0
0 0 0 11.1 0 0.1
0.3 0.1 -0.2 0 7.5 0
0 0 0 0.1 0 10.6
Shear Modulus GV
109 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiS2 (mp-849092) 0.4880 0.306 2
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
-8.9434 eV
Corrected Energy
-92.8694 eV
Uncorrected energy = -89.4344 eV Composition-based energy adjustment (-0.687 eV/atom x 5.0 atoms) = -3.4350 eV Corrected energy = -92.8694 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 15327
  • 56694
Submitted by
User remarks:
  • Titanium(II) oxide

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)