material

TiCl3

ID:

mp-23275

DOI:

10.17188/1199385


Tags: High pressure experimental phase Titanium(III) chloride

Material Details

Final Magnetic Moment
-0.002 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
-2.028 eV

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

Energy Above Hull / Atom
0.028 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
2.51 g/cm3

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

Decomposes To
TiCl3
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
R3 [148]
Hall
-R 3
Point Group
3
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-48) <0 0 1> <0 0 1> 0.000 226.6
CdS (mp-672) <0 0 1> <0 0 1> 0.000 291.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.002 226.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 291.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.004 259.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.004 226.6
Ni (mp-23) <1 0 0> <0 0 1> 0.005 259.0
GaN (mp-804) <1 1 0> <0 0 1> 0.006 291.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.011 226.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.011 291.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.012 226.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.014 291.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.014 161.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.014 226.6
Mg (mp-153) <1 0 1> <0 0 1> 0.015 356.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.016 226.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.017 291.3
AlN (mp-661) <0 0 1> <0 0 1> 0.018 226.6
Cu (mp-30) <1 1 1> <0 0 1> 0.021 291.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.022 226.6
Cu (mp-30) <1 0 0> <0 0 1> 0.022 291.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.023 226.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.023 356.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.024 161.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 226.6
GaN (mp-804) <0 0 1> <0 0 1> 0.024 226.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.026 291.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.027 226.6
C (mp-66) <1 1 1> <0 0 1> 0.028 291.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.033 291.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.035 356.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.037 97.1
Mg (mp-153) <1 1 0> <0 0 1> 0.039 226.6
Ge (mp-32) <1 1 1> <0 0 1> 0.043 226.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.043 356.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.044 161.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.045 291.3
Ni (mp-23) <1 1 0> <0 0 1> 0.047 259.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.048 226.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.048 226.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.049 32.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.052 115.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.052 115.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.055 161.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.055 115.6
BN (mp-984) <1 0 0> <0 0 1> 0.057 356.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.061 240.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.062 231.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.062 129.5
AlN (mp-661) <1 1 1> <0 0 1> 0.062 226.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 14 2 -0 -0 -0
14 31 2 0 0 -0
2 2 6 0 0 -0
-0 0 0 0 -0 0
-0 0 0 -0 0 -0
-0 -0 -0 0 -0 9
Compliance Tensor Sij (10-12Pa-1)
45.9 -22.9 -8.5 73.8 174.3 0
-22.9 45.9 -8.5 -73.8 -174.3 0
-8.5 -8.5 167.2 0 0 0
73.8 -73.8 0 6359.1 0 -348.6
174.3 -174.3 0 0 6359.1 147.6
0 0 0 -348.6 147.6 137.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
64.58
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrFeCl6 (mp-28208) 0.1890 0.020 3
HfFeCl6 (mp-28220) 0.2706 0.012 3
BaUI6 (mp-574430) 0.5267 0.000 3
RbGeIO6 (mp-549697) 0.7267 0.000 4
YI3 (mp-571442) 0.1370 0.000 2
TiCl3 (mp-567330) 0.0163 0.028 2
TiCl3 (mp-568230) 0.0639 0.028 2
TiBr3 (mp-571065) 0.0615 0.002 2
BiI3 (mp-22849) 0.1419 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cl Ti_pv
Final Energy/Atom
-4.9422 eV
Corrected Energy
-39.5376 eV
-39.5376 eV = -39.5376 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39426
  • 43444
  • 38236
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium(III) chloride - I

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)