material

TiF3

ID:

mp-562468

DOI:

10.17188/1272347

Warnings: [?]
  1. Volume change > 20.0%

Tags: Titanium(III) fluoride

Material Details

Final Magnetic Moment
2.000 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
-3.672 eV

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

Energy Above Hull / Atom
0.019 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
3.05 g/cm3

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

Decomposes To
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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 344.9
BN (mp-984) <1 0 1> <0 0 1> 0.005 221.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.007 172.4
Cu (mp-30) <1 1 1> <0 0 1> 0.007 295.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.013 295.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.013 295.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.013 295.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.014 221.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.020 172.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.039 320.3
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.044 256.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.044 24.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.050 24.6
Mg (mp-153) <0 0 1> <0 0 1> 0.050 221.7
TiO2 (mp-390) <1 1 0> <1 0 1> 0.051 156.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.053 73.9
Au (mp-81) <1 0 0> <1 1 1> 0.057 261.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.062 271.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.063 98.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.072 221.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.073 156.2
Ag (mp-124) <1 0 0> <1 1 0> 0.073 256.7
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.074 128.3
GaN (mp-804) <0 0 1> <0 0 1> 0.081 172.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.091 369.5
Al (mp-134) <1 1 0> <0 0 1> 0.096 369.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.096 320.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.098 320.3
TePb (mp-19717) <1 0 0> <1 1 1> 0.100 130.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.105 320.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.106 369.5
CdS (mp-672) <0 0 1> <0 0 1> 0.110 295.6
CdTe (mp-406) <1 0 0> <1 1 1> 0.110 130.7
SiC (mp-11714) <1 1 1> <1 0 0> 0.110 222.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.115 246.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.117 320.3
WS2 (mp-224) <1 0 1> <1 0 1> 0.119 234.2
InSb (mp-20012) <1 0 0> <1 1 1> 0.124 130.7
C (mp-48) <0 0 1> <0 0 1> 0.131 98.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.134 312.3
BN (mp-984) <0 0 1> <0 0 1> 0.144 172.4
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.144 130.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.145 49.3
GaN (mp-804) <1 0 0> <0 0 1> 0.150 221.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.160 271.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.166 172.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.169 197.1
GaN (mp-804) <1 1 0> <0 0 1> 0.185 147.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.188 74.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 58 88 -42 -0 0
58 159 88 42 -0 0
88 88 129 0 -0 0
-42 42 0 76 0 -0
-0 -0 -0 0 76 -42
0 0 0 -0 -42 51
Compliance Tensor Sij (10-12Pa-1)
14.2 -3.7 -7.2 9.9 0 0
-3.7 14.2 -7.2 -9.9 0 0
-7.2 -7.2 17.6 0 0 0
9.9 -9.9 0 24 0 0
0 0 0 0 24 19.8
0 0 0 0 19.8 36
Shear Modulus GV
55 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
4.27
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv F
Final Energy/Atom
-6.7119 eV
Corrected Energy
-53.6956 eV
-53.6956 eV = -53.6956 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52160
  • 52161
  • 52162
  • 52163
  • 52164
  • 52165
  • 16649
  • 67148
  • 52158
  • 52159

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)