material

TiCl3
ID:

mp-571143
DOI:

10.17188/1276105

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
0.048 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
-2.056 eV

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

Energy Above Hull / Atom
0.000 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
2.19 g/cm3

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

Decomposes To
Stable
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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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> 0.000 163.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 163.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 286.2
Al (mp-134) <1 0 0> <1 0 0> 0.000 196.4
C (mp-66) <1 1 1> <0 0 1> 0.001 286.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 163.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 122.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.001 327.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 286.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 286.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 286.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 163.5
InP (mp-20351) <1 0 0> <0 0 1> 0.002 286.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.003 327.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.003 274.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 286.2
AlN (mp-661) <0 0 1> <0 0 1> 0.004 163.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 122.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 122.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 196.4
Au (mp-81) <1 1 1> <0 0 1> 0.005 122.7
CdS (mp-672) <0 0 1> <0 0 1> 0.005 286.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.006 274.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.007 122.7
Al (mp-134) <1 1 0> <1 1 0> 0.008 68.0
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.008 226.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 122.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 163.5
Ni (mp-23) <1 0 0> <0 0 1> 0.008 122.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.009 170.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 68.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.010 122.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.010 327.1
Mg (mp-153) <1 0 1> <0 0 1> 0.010 204.4
Ni (mp-23) <1 1 0> <1 0 1> 0.012 170.1
KCl (mp-23193) <1 0 0> <1 0 1> 0.012 283.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.012 196.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.013 238.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.013 204.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.014 196.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.014 122.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.015 136.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.015 286.2
AlN (mp-661) <1 0 1> <1 0 0> 0.016 157.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.016 163.5
Cu (mp-30) <1 1 1> <0 0 1> 0.017 163.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.017 204.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.017 204.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.018 274.9
Al (mp-134) <1 1 1> <1 0 0> 0.018 274.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
3 1 1 -0 -0 0
1 3 1 0 -0 0
1 1 68 0 0 0
0 0 0 0 0 0
-0 0 0 0 0 -0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
482.3 -228 -4.4 0 0 0
-228 482.3 -4.4 0 0 0
-4.4 -4.4 14.8 0 0 0
0 0 0 2267.6 0 0
0 0 0 0 2267.6 0
0 0 0 0 0 1420.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
36.29
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RuBr3 (mp-23294) 0.0991 0.000 2
RuCl3 (mp-22850) 0.1497 0.002 2
ZrCl3 (mp-22871) 0.1315 0.000 2
RuBr3 (mp-22892) 0.0600 0.002 2
NbI3 (mp-570722) 0.1131 0.047 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
-4.9703 eV
Corrected Energy
-39.7623 eV
-39.7623 eV = -39.7623 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 26069
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium(III) chloride - beta

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)