material

TiO

ID:

mp-2664

DOI:

10.17188/1201208


Tags: Titanium(II) oxide - HP Titanium oxide (1/1) Hongquiite 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
Unknown
Formation Energy / Atom
-2.649 eV

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

Energy Above Hull / Atom
0.228 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
5.38 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
Fm3m [225]
Hall
-F 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%)

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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 223.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 165.6
Al (mp-134) <1 1 0> <1 1 0> 0.005 208.2
Al (mp-134) <1 0 0> <1 0 0> 0.006 147.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.007 234.2
GaN (mp-804) <1 1 0> <1 1 0> 0.007 234.2
Ge (mp-32) <1 0 0> <1 0 0> 0.007 165.6
Ni (mp-23) <1 1 0> <1 1 0> 0.008 52.0
C (mp-66) <1 0 0> <1 0 0> 0.009 165.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.012 78.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.013 223.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.017 165.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.027 223.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.032 208.2
Ag (mp-124) <1 1 1> <1 0 0> 0.037 331.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.039 147.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.041 276.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.044 294.4
C (mp-48) <1 1 1> <1 0 0> 0.050 202.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.060 92.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.078 276.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.079 127.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.082 286.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.085 104.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.088 349.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.091 95.6
Mg (mp-153) <1 1 0> <1 1 0> 0.091 234.2
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.091 223.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.094 312.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.094 95.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.095 202.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.103 73.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.108 128.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.108 55.2
C (mp-48) <1 0 0> <1 1 0> 0.109 286.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.110 234.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.134 165.6
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.134 260.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.135 312.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.142 294.4
Mg (mp-153) <1 0 0> <1 1 0> 0.147 182.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.165 31.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.177 104.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.178 26.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.181 223.1
Ge (mp-32) <1 1 0> <1 1 0> 0.181 286.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.184 239.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.189 276.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.207 95.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.207 349.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
531 71 71 0 0 0
71 531 71 0 0 0
71 71 531 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.2 -0.2 0 0 0
-0.2 1.9 -0.2 0 0 0
-0.2 -0.2 1.9 0 0 0
0 0 0 57.9 0 0
0 0 0 0 57.9 0
0 0 0 0 0 57.9
Shear Modulus GV
103 GPa
Bulk Modulus KV
224 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
224 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
224 GPa
Elastic Anisotropy
13.69
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.7147 eV
Corrected Energy
-18.1317 eV
-18.1317 eV = -17.4295 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647555
  • 56612
  • 647557
  • 647558
  • 647548
  • 76266
  • 105551
  • 44324
  • 77692
  • 40125

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)