material

TiI3

ID:

mp-23264

DOI:

10.17188/1199375

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

Tags: High pressure experimental phase Titanium triiodide Titanium(III) iodide

Material Details

Final Magnetic Moment
-0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.806 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
4.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.160 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.000 103.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.001 206.3
C (mp-48) <0 0 1> <1 0 0> 0.001 206.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.001 103.1
Si (mp-149) <1 1 1> <1 0 0> 0.001 103.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.001 206.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.001 206.3
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.001 206.3
CdS (mp-672) <1 0 1> <1 0 1> 0.003 229.3
C (mp-48) <1 0 0> <1 0 1> 0.004 114.7
Cu (mp-30) <1 1 1> <1 0 0> 0.004 206.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.005 200.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.006 229.3
Ag (mp-124) <1 1 1> <1 0 0> 0.009 206.3
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.009 99.9
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.009 229.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.010 103.1
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.011 229.3
AlN (mp-661) <1 0 1> <0 0 1> 0.012 300.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.012 150.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.012 206.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.014 103.1
Au (mp-81) <1 1 1> <1 0 0> 0.015 206.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.016 206.3
BN (mp-984) <1 0 0> <1 0 1> 0.016 114.7
GaSb (mp-1156) <1 1 1> <1 0 0> 0.020 206.3
CdSe (mp-2691) <1 1 1> <1 0 0> 0.023 206.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.025 206.3
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.026 229.3
Si (mp-149) <1 1 0> <1 0 0> 0.026 206.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.026 206.3
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.027 172.8
GaN (mp-804) <0 0 1> <0 0 1> 0.027 250.4
BN (mp-984) <1 1 0> <0 0 1> 0.031 100.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.033 300.5
GaN (mp-804) <1 0 0> <0 1 1> 0.033 99.9
Ni (mp-23) <1 1 0> <0 0 1> 0.034 300.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.036 206.3
SiC (mp-7631) <1 0 0> <1 0 1> 0.037 229.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.039 206.3
BN (mp-984) <1 1 1> <0 0 1> 0.039 100.2
Au (mp-81) <1 0 0> <1 0 1> 0.040 229.3
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.040 114.7
InAs (mp-20305) <1 1 1> <1 0 0> 0.041 206.3
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.042 259.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.042 250.4
TiO2 (mp-390) <0 0 1> <1 0 1> 0.046 114.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.047 300.5
GaN (mp-804) <1 0 1> <0 0 1> 0.048 150.2
CdS (mp-672) <0 0 1> <0 1 0> 0.054 259.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 1 1 0 0 0
1 3 2 0 0 0
1 2 41 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
277.8 -79.8 -5.1 0 0 0
-79.8 352.1 -11.3 0 0 0
-5.1 -11.3 25.2 0 0 0
0 0 0 889.4 0 0
0 0 0 0 1348.6 0
0 0 0 0 0 2485.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
16.16
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoBr3 (mp-23312) 0.2760 0.000 2
ZrI3 (mp-570188) 0.5169 0.000 2
TcBr3 (mp-568753) 0.2837 0.000 2
TcCl3 (mp-1078708) 0.7357 0.000 2
MoBr3 (mp-665231) 0.2610 0.001 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 I
Final Energy/Atom
-3.9198 eV
Corrected Energy
-62.7175 eV
-62.7175 eV = -62.7175 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173784
  • 173785
  • 422868
  • 422869
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium(III) iodide

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)