material

TiOF2

ID:

mp-37473

DOI:

10.17188/1207366


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
-3.562 eV

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

Energy Above Hull / Atom
0.075 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
2.96 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TiO2 + TiF4
Band Gap
1.852 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 14.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.002 72.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.011 275.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 217.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.016 72.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.034 72.4
C (mp-66) <1 0 0> <0 0 1> 0.045 115.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.048 212.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.050 231.6
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.054 314.1
C (mp-48) <1 1 1> <1 1 0> 0.058 169.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.061 240.3
GaSe (mp-1943) <0 0 1> <1 0 1> 0.064 100.0
Ag (mp-124) <1 1 0> <0 0 1> 0.080 318.5
LiF (mp-1138) <1 1 1> <1 0 1> 0.089 233.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.099 159.2
Au (mp-81) <1 1 0> <0 0 1> 0.100 318.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.106 224.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.110 159.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.112 231.6
C (mp-48) <1 0 1> <0 0 1> 0.126 217.1
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.128 127.4
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.137 127.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.145 115.8
LiF (mp-1138) <1 1 0> <1 0 1> 0.153 233.4
BN (mp-984) <0 0 1> <0 0 1> 0.153 115.8
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.166 212.4
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.177 169.9
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.183 134.6
GaSe (mp-1943) <1 0 0> <1 0 1> 0.202 66.7
Ge (mp-32) <1 1 0> <1 0 1> 0.203 333.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.205 240.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.210 224.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.213 212.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.215 130.3
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.223 266.7
GaN (mp-804) <0 0 1> <0 0 1> 0.226 159.2
C (mp-66) <1 1 1> <1 0 0> 0.230 240.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.234 179.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.236 179.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.236 127.4
C (mp-48) <1 1 0> <1 1 0> 0.243 169.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.245 86.9
Cu (mp-30) <1 0 0> <0 0 1> 0.251 115.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.262 212.4
Mg (mp-153) <1 1 1> <0 0 1> 0.266 246.1
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.277 266.7
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.279 266.7
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.290 233.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.292 144.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
389 30 25 0 0 0
30 389 25 0 0 0
25 25 287 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.2 -0.2 0 0 0
-0.2 2.6 -0.2 0 0 0
-0.2 -0.2 3.5 0 0 0
0 0 0 29.6 0 0
0 0 0 0 29.6 0
0 0 0 0 0 21.8
Shear Modulus GV
88 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
3.28
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: F O Ti_pv
Final Energy/Atom
-7.3049 eV
Corrected Energy
-59.8438 eV
-59.8438 eV = -58.4392 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)