material

TiCl2

ID:

mp-28116

DOI:

10.17188/1202241

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Titanium(II) chloride

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
Unknown
Formation Energy / Atom
-1.787 eV

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

Energy Above Hull / Atom
0.054 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
2.68 g/cm3

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

Decomposes To
Ti7Cl16 + Ti
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 204.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.001 216.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.002 172.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.002 216.6
LiF (mp-1138) <1 1 0> <1 0 1> 0.002 211.0
Cu (mp-30) <1 1 1> <0 0 1> 0.003 204.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.004 204.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.004 144.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.005 216.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.005 216.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.005 72.2
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.005 301.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 172.4
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.008 301.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.009 290.1
Ni (mp-23) <1 1 0> <1 0 1> 0.009 52.7
Mg (mp-153) <1 1 1> <0 0 1> 0.010 150.9
CdS (mp-672) <1 0 0> <1 0 0> 0.011 144.4
CdS (mp-672) <1 1 0> <1 1 0> 0.011 250.1
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.011 237.3
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.011 290.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.011 75.4
Si (mp-149) <1 0 0> <1 0 1> 0.011 237.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.012 75.4
TiO2 (mp-390) <1 0 0> <1 0 1> 0.013 290.1
AlN (mp-661) <1 1 0> <1 1 1> 0.013 215.3
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.013 125.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.014 192.6
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.014 184.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.014 312.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.014 269.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 75.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.015 120.3
GaN (mp-804) <1 0 0> <1 1 1> 0.015 215.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.016 75.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.017 290.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.017 216.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.020 158.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.020 208.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.020 204.7
Si (mp-149) <1 1 1> <0 0 1> 0.022 204.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.023 290.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.024 204.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.024 183.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.024 355.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.025 158.2
BN (mp-984) <0 0 1> <1 0 1> 0.025 105.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.025 158.2
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.025 105.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 3 1 1 0 0
3 36 1 -1 -0 0
1 1 3 0 0 0
1 -1 0 0 0 -0
0 -0 0 0 0 1
0 0 0 -0 1 17
Compliance Tensor Sij (10-12Pa-1)
30.4 -4.6 -7.8 -115.1 0 0
-4.6 30.4 -7.8 115.1 0 0
-7.8 -7.8 300.9 0 0 0
-115.1 115.1 0 5455.9 0 0
0 0 0 0 5455.9 -230.2
0 0 0 0 -230.2 70.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
90.24
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Cl Ti_pv
Final Energy/Atom
-5.2559 eV
Corrected Energy
-15.7676 eV
-15.7676 eV = -15.7676 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23177
  • 38219

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)