material

TiCl3

ID:

mp-567354

DOI:

10.17188/1273827

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

Tags: Titanium(III) chloride - alpha

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
-2.027 eV

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

Energy Above Hull / Atom
0.029 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
2.47 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
P31m [162]
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]
Mg (mp-153) <1 1 0> <0 0 1> -0.005 228.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> -0.004 163.2
ZnO (mp-2133) <1 0 1> <0 0 1> -0.000 261.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.001 194.9
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.001 272.9
Cu (mp-30) <1 1 1> <0 0 1> 0.001 293.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 228.4
Mg (mp-153) <0 0 1> <1 0 0> 0.003 272.9
KCl (mp-23193) <1 0 0> <1 1 0> 0.004 202.5
SiC (mp-7631) <1 1 0> <0 0 1> 0.005 163.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.006 233.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.008 152.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.008 272.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.008 228.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.008 272.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.008 254.2
C (mp-66) <1 1 0> <1 0 1> 0.008 254.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.009 350.8
KP(HO2)2 (mp-23959) <1 0 1> <1 1 0> 0.009 135.0
Ge (mp-32) <1 1 1> <0 0 1> 0.009 228.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.010 163.2
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.010 254.2
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.011 203.3
BN (mp-984) <1 0 1> <1 1 0> 0.011 202.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.011 194.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.012 311.8
AlN (mp-661) <1 0 1> <1 0 1> 0.012 254.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.012 32.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.013 194.9
CdS (mp-672) <0 0 1> <0 0 1> 0.013 293.7
ZnO (mp-2133) <1 1 1> <1 0 1> 0.015 254.2
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.015 293.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.017 311.8
C (mp-48) <0 0 1> <0 0 1> 0.017 130.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.017 194.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.018 152.5
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.018 152.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.020 305.0
GaN (mp-804) <1 1 1> <1 0 0> 0.021 155.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.021 225.0
Te2W (mp-22693) <1 0 1> <1 1 0> 0.022 202.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.022 272.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.023 163.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.025 293.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.026 272.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.026 254.2
Al (mp-134) <1 0 0> <1 0 1> 0.027 305.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 13 0 0 1 0
13 31 0 0 -1 0
0 0 5 0 0 0
0 0 0 1 0 -1
1 -1 0 0 1 0
0 0 0 -1 0 9
Compliance Tensor Sij (10-12Pa-1)
41.5 -18.9 -2.4 0 -73.6 0
-18.9 41.5 -2.4 0 73.6 0
-2.4 -2.4 208 0 0 0
0 0 0 1732.9 0 147.1
-73.6 73.6 0 0 1732.9 0
0 0 0 147.1 0 120.8
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
19.34
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cl
Final Energy/Atom
-4.9417 eV
Corrected Energy
-39.5335 eV
-39.5335 eV = -39.5335 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29035

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)