material

TiSe2

ID:

mp-2194

DOI:

10.17188/1197256

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

Tags: High pressure experimental phase Titanium selenide (1/2) Titanium selenide

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
-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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrTiTe4 (mp-8677) 0.2714 0.015 3
TiNbS4 (mp-34289) 0.1309 0.020 3
ZrTiSe4 (mp-570062) 0.2179 0.020 3
Li2UBr6 (mp-531472) 0.3085 0.001 3
Li2UI6 (mp-570813) 0.2018 0.000 3
Ta2CrNO5 (mp-782717) 0.7493 0.065 4
SrLa6OsI12 (mp-567419) 0.7048 0.000 4
NaLa6OsI12 (mp-569905) 0.5862 0.000 4
Tl2O (mp-27484) 0.1494 0.000 2
SiTe2 (mp-2755) 0.0494 0.043 2
TiCl2 (mp-28116) 0.1379 0.054 2
TiS2 (mp-2156) 0.1469 0.000 2
HfSe2 (mp-985831) 0.1213 0.000 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 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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 652045
  • 26862
  • 108739
  • 56010
  • 603599
  • 173923
  • 652037
  • 652052
  • 43617
  • 652040
  • 80091
  • 652047
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium selenide

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)