material

TiOF

ID:

mp-753059

DOI:

10.17188/1288893


Material Details

Final Magnetic Moment
0.005 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.407 eV

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

Energy Above Hull / Atom
0.077 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
3.43 g/cm3

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

Decomposes To
Ti2O3 + TiF3
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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.004 263.4
Al (mp-134) <1 1 0> <1 0 1> 0.004 116.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.006 230.5
C (mp-66) <1 0 0> <1 1 1> 0.008 140.6
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.008 116.0
C (mp-66) <1 1 0> <1 0 1> 0.008 145.0
GaN (mp-804) <0 0 1> <0 1 0> 0.010 178.9
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.011 238.5
TiO2 (mp-390) <0 0 1> <0 1 1> 0.015 116.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.015 78.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.015 232.0
GaSe (mp-1943) <1 1 0> <1 1 0> 0.016 230.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.018 160.3
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.026 139.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.026 210.0
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.028 218.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.029 164.6
LiNbO3 (mp-3731) <1 1 1> <0 1 0> 0.031 258.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.032 105.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.037 78.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.039 32.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.041 178.9
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.042 178.9
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.042 218.6
Au (mp-81) <1 0 0> <0 0 1> 0.043 209.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.044 139.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.044 98.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.046 308.2
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.047 232.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.048 246.5
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.050 159.0
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.050 105.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.053 210.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.055 183.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.056 210.0
CdS (mp-672) <1 0 0> <1 1 1> 0.057 175.8
Al (mp-134) <1 0 0> <0 0 1> 0.057 49.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.057 131.7
C (mp-48) <1 1 0> <0 1 1> 0.058 163.7
Ag (mp-124) <1 1 1> <1 1 0> 0.059 263.4
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.060 246.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.060 98.6
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.061 178.9
Ag (mp-124) <1 0 0> <0 0 1> 0.065 209.6
BN (mp-984) <1 1 1> <1 0 1> 0.065 232.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.066 98.6
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.066 93.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.066 98.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.067 236.3
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.067 159.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 4 11 0 0 0
4 10 6 0 0 0
11 6 194 0 0 0
0 0 0 6 0 0
0 0 0 0 56 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
3 -1.1 -0.1 0 0 0
-1.1 102.2 -3.1 0 0 0
-0.1 -3.1 5.3 0 0 0
0 0 0 153.9 0 0
0 0 0 0 18 0
0 0 0 0 0 164.8
Shear Modulus GV
48 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
23.98
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O F
Final Energy/Atom
-7.9243 eV
Corrected Energy
-48.9502 eV
-48.9502 eV = -47.5456 eV (uncorrected energy) - 1.4046 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)