material

TiSe2

ID:

mp-2194

DOI:

10.17188/1197256


Tags: Titanium selenide Titanium selenide (1/2)

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
Unknown
Formation Energy / Atom
-1.114 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
4.69 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
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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 76.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 76.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 76.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.002 205.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 206.7
Si (mp-149) <1 1 1> <0 0 1> 0.003 206.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.004 182.7
GaSe (mp-1943) <1 1 0> <1 0 0> 0.007 118.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 206.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.010 206.7
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.011 282.8
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.012 287.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.012 118.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.013 284.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.016 71.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.017 261.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.018 205.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.019 212.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.022 166.1
Mg (mp-153) <1 0 0> <1 1 1> 0.023 212.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.024 208.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.025 206.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.027 76.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.029 10.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.030 118.6
Ge (mp-32) <1 1 1> <0 0 1> 0.032 174.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.032 184.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.033 205.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.034 284.7
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.035 287.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.035 297.6
C (mp-48) <1 0 1> <1 0 0> 0.037 261.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.038 332.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.040 272.0
Mg (mp-153) <1 1 1> <0 0 1> 0.040 152.3
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.042 297.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.047 164.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.047 213.5
GaN (mp-804) <1 1 1> <0 0 1> 0.048 152.3
GaN (mp-804) <1 0 0> <1 1 1> 0.048 212.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.049 41.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.050 156.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.052 164.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.052 123.3
SiC (mp-11714) <1 0 1> <1 1 1> 0.053 127.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.054 308.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.056 142.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.061 123.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.061 166.1
BN (mp-984) <1 1 1> <0 0 1> 0.062 337.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 20 3 -1 0 0
20 93 3 1 0 0
3 3 5 0 0 0
-1 1 0 2 0 0
0 0 0 0 2 -1
0 0 0 0 -1 37
Compliance Tensor Sij (10-12Pa-1)
11.4 -2.4 -4.1 4.9 0 0
-2.4 11.4 -4.1 -4.9 0 0
-4.1 -4.1 186.2 0 0 0
4.9 -4.9 0 426 0 0
0 0 0 0 426 9.8
0 0 0 0 9.8 27.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
21.84
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Se
Final Energy/Atom
-6.0726 eV
Corrected Energy
-18.2179 eV
-18.2179 eV = -18.2179 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652047
  • 43617
  • 108739
  • 652037
  • 652040
  • 56010
  • 652045
  • 26862
  • 603599
  • 173923
  • 652052
  • 80091

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)