material

TiOF

ID:

mp-753708

DOI:

10.17188/1289105


Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-3.440 eV

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

Energy Above Hull / Atom
0.045 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
3.91 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
0.057 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 217.6
CsI (mp-614603) <1 1 0> <1 0 1> 0.003 261.8
PbS (mp-21276) <1 0 0> <0 1 0> 0.008 324.3
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.014 187.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.019 187.0
Ag (mp-124) <1 1 0> <1 0 0> 0.029 244.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.030 333.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.031 163.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.032 320.8
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.036 285.7
Au (mp-81) <1 1 0> <1 0 0> 0.037 244.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.043 190.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.044 345.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.054 197.4
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.057 261.8
Mg (mp-153) <1 0 1> <0 1 0> 0.059 206.4
CsI (mp-614603) <1 0 0> <1 0 1> 0.061 187.0
KCl (mp-23193) <1 0 0> <0 1 0> 0.062 324.3
Te2W (mp-22693) <1 1 0> <0 0 1> 0.062 222.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.067 163.2
WS2 (mp-224) <1 1 0> <0 1 0> 0.067 235.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.068 190.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.068 190.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.070 326.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.071 98.7
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.076 320.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.078 136.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.083 74.0
C (mp-48) <1 0 1> <1 1 1> 0.086 238.1
Cu (mp-30) <1 1 0> <0 0 1> 0.087 74.0
GaTe (mp-542812) <1 0 0> <0 1 1> 0.088 269.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.089 160.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.091 222.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.093 123.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.101 136.0
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.101 261.8
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.103 238.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.105 163.2
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.106 197.4
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.109 190.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.117 136.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.118 206.4
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.119 190.4
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.120 187.0
C (mp-48) <0 0 1> <1 1 0> 0.121 120.3
Ni (mp-23) <1 1 0> <0 1 0> 0.122 206.4
Mg (mp-153) <1 1 0> <0 0 1> 0.127 172.8
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.132 172.8
Mg (mp-153) <1 1 1> <1 0 0> 0.132 244.8
Ag (mp-124) <1 0 0> <1 1 0> 0.133 120.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
228 117 92 0 5 0
117 166 98 0 2 0
92 98 217 0 3 0
0 0 0 58 0 -6
5 2 3 0 49 0
0 0 0 -6 0 89
Compliance Tensor Sij (10-12Pa-1)
7 -4.3 -1 0 -0.4 0
-4.3 10.9 -3.1 0 0.2 0
-1 -3.1 6.4 0 -0.1 0
0 0 0 17.5 0 1.2
-0.4 0.2 -0.1 0 20.6 0
0 0 0 1.2 0 11.3
Shear Modulus GV
59 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O F
Final Energy/Atom
-7.9569 eV
Corrected Energy
-98.2922 eV
-98.2922 eV = -95.4830 eV (uncorrected energy) - 2.8092 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)