material

TiCl3

ID:

mp-23275

DOI:

10.17188/1199385


Tags: Titanium(III) chloride

Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-2.028 eV

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

Energy Above Hull / Atom
0.027 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

Electronic Structure

Topological data for ICSD ID 39426 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations
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 73.7 174.6 0
-22.9 45.9 -8.5 -73.7 -174.6 0
-8.5 -8.5 167.3 0 0 0
73.7 -73.7 0 6361.8 0 -349.2
174.6 -174.6 0 0 6361.8 147.4
0 0 0 -349.2 147.4 137.7
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
64.63
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 0.027 2
TiCl3 (mp-568230) 0.0639 0.027 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: Ti_pv Cl
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:
  • 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)