material

TiBr2

ID:

mp-27785

DOI:

10.17188/1201964

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

Tags: Titanium(II) bromide

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
Unknown
Formation Energy / Atom
-1.069 eV

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

Energy Above Hull / Atom
0.034 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
3.57 g/cm3

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

Decomposes To
Ti7Br16 + Ti
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
P3m1 [164]
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]
TeO2 (mp-2125) <0 1 0> <1 0 0> -0.003 268.6
SiC (mp-11714) <1 0 1> <1 1 0> -0.002 258.5
TeO2 (mp-2125) <1 0 0> <1 0 0> -0.002 208.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> -0.001 103.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> -0.001 119.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.001 89.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> -0.001 155.1
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.000 193.2
Cu (mp-30) <1 1 0> <1 1 0> 0.000 206.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.000 268.6
Al (mp-134) <1 1 1> <0 0 1> 0.001 84.6
Ge (mp-32) <1 1 1> <0 0 1> 0.001 229.7
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.001 161.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 84.6
InP (mp-20351) <1 0 0> <1 0 1> 0.001 289.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 157.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 229.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 48.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.002 119.4
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.002 193.2
CdSe (mp-2691) <1 0 0> <1 0 1> 0.004 193.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 229.7
GaSb (mp-1156) <1 0 0> <1 0 1> 0.005 193.2
Ni (mp-23) <1 1 0> <1 0 1> 0.005 257.6
Ni (mp-23) <1 0 0> <1 0 1> 0.005 257.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.006 310.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 229.7
PbSe (mp-2201) <1 0 0> <1 0 1> 0.006 193.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.007 229.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.008 157.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.008 229.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.008 179.1
Ag (mp-124) <1 1 0> <1 0 0> 0.010 268.6
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.011 193.2
GaN (mp-804) <1 0 1> <1 1 0> 0.011 155.1
GaN (mp-804) <1 1 0> <1 0 1> 0.011 289.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.012 161.0
Ni (mp-23) <1 1 1> <0 0 1> 0.012 84.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.013 89.5
InAs (mp-20305) <1 0 0> <1 0 1> 0.013 193.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.013 238.8
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.016 193.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 108.8
Cu (mp-30) <1 1 1> <0 0 1> 0.017 157.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.019 108.8
LaF3 (mp-905) <0 0 1> <1 0 1> 0.019 225.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.020 89.5
Te2W (mp-22693) <0 1 0> <1 0 1> 0.021 161.0
Au (mp-81) <1 1 0> <1 0 0> 0.021 268.6
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.022 258.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 8 -1 0 0 0
8 34 -1 -0 -0 0
-1 -1 -1 -0 0 -0
0 -0 -0 -0 -0 -0
0 -0 0 -0 -0 0
0 0 -0 -0 0 13
Compliance Tensor Sij (10-12Pa-1)
30.7 -8.7 -36.6 16.9 0 0
-8.7 30.7 -36.6 -16.9 0 0
-36.6 -36.6 -1492.8 0 0 0
16.9 -16.9 0 -2878 0 0
0 0 0 0 -2878 33.8
0 0 0 0 33.8 78.8
Shear Modulus GV
6 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
-67.94
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Br
Final Energy/Atom
-4.7879 eV
Corrected Energy
-14.3636 eV
-14.3636 eV = -14.3636 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26078

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)