material

TiOF

ID:

mp-752496

DOI:

10.17188/1288612


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
-3.410 eV

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

Energy Above Hull / Atom
0.074 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
4.25 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
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]
SiC (mp-11714) <1 0 1> <0 1 0> 0.002 129.8
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.010 96.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.014 181.8
CdS (mp-672) <1 0 1> <0 1 0> 0.017 129.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.024 280.1
MgF2 (mp-1249) <1 0 1> <1 1 -1> 0.025 290.1
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.045 207.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.053 228.9
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.053 254.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.057 203.4
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.058 259.7
Ge (mp-32) <1 0 0> <1 1 -1> 0.061 165.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.063 254.3
MgO (mp-1265) <1 1 0> <1 0 1> 0.066 280.1
GaAs (mp-2534) <1 0 0> <1 1 -1> 0.071 165.8
Ni (mp-23) <1 1 0> <1 0 0> 0.074 52.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.076 127.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.077 127.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.077 190.8
C (mp-48) <0 0 1> <0 0 1> 0.080 127.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.082 257.2
CdS (mp-672) <0 0 1> <0 1 0> 0.087 181.8
C (mp-48) <1 0 1> <1 0 -1> 0.088 161.5
Mg (mp-153) <0 0 1> <1 1 0> 0.088 183.7
ZnSe (mp-1190) <1 0 0> <1 1 -1> 0.089 165.8
Ni (mp-23) <1 1 1> <0 0 1> 0.092 127.2
YVO4 (mp-19133) <1 0 1> <1 1 -1> 0.092 207.2
YVO4 (mp-19133) <0 0 1> <1 1 -1> 0.094 207.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.095 203.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.096 203.4
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.100 280.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.107 254.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.116 280.1
AlN (mp-661) <0 0 1> <1 0 -1> 0.117 193.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.117 178.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.118 183.7
WS2 (mp-224) <0 0 1> <1 1 0> 0.119 183.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.120 280.1
BN (mp-984) <1 0 0> <0 0 1> 0.122 76.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.130 200.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.136 228.9
C (mp-66) <1 0 0> <0 0 1> 0.137 25.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.139 127.2
Ge (mp-32) <1 1 1> <0 1 1> 0.142 290.8
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.143 279.7
Au (mp-81) <1 1 1> <0 0 1> 0.143 152.6
Ge (mp-32) <1 1 0> <1 0 1> 0.145 280.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.148 228.9
Te2W (mp-22693) <1 0 1> <1 0 1> 0.162 200.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.163 200.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
315 140 108 0 15 0
140 225 80 0 21 0
108 80 240 0 -17 0
0 0 0 51 0 15
15 21 -17 0 61 0
0 0 0 15 0 83
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.4 -1.4 0 -0.7 0
-2.4 6.6 -1.2 0 -2 0
-1.4 -1.2 5.4 0 2.2 0
0 0 0 20.7 0 -3.6
-0.7 -2 2.2 0 17.8 0
0 0 0 -3.6 0 12.6
Shear Modulus GV
69 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O F
Final Energy/Atom
-7.9271 eV
Corrected Energy
-97.9346 eV
-97.9346 eV = -95.1254 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)