material

TaS2

ID:

mp-1984

DOI:

10.17188/1195033

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

Tags: Tantalum sulfide (1/2) Tantalum(IV) sulfide

Material Details

Final Magnetic Moment
0.210 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
-1.494 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
6.11 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 183.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 125.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.005 229.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.006 183.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.007 125.8
InP (mp-20351) <1 1 1> <0 0 1> 0.008 183.8
GaN (mp-804) <0 0 1> <0 0 1> 0.009 116.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.010 154.8
Cu (mp-30) <1 1 1> <0 0 1> 0.010 67.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.012 116.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.012 299.9
Si (mp-149) <1 1 1> <0 0 1> 0.013 154.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.014 229.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.018 29.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.019 138.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.019 116.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.022 154.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.024 125.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.035 183.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.039 229.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.041 261.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.042 184.0
Ge (mp-32) <1 0 0> <0 0 1> 0.043 232.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.043 229.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.046 321.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.048 241.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.048 232.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.050 154.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.052 212.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.054 67.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.060 184.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.060 270.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.060 309.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.061 92.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.061 96.7
LaF3 (mp-905) <1 0 0> <1 0 1> 0.063 329.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.064 9.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.066 9.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.067 232.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.071 309.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.072 87.1
C (mp-66) <1 0 0> <0 0 1> 0.075 203.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.077 67.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.084 183.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.087 184.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.091 67.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.097 184.0
BN (mp-984) <0 0 1> <0 0 1> 0.097 38.7
C (mp-66) <1 1 0> <1 0 1> 0.103 141.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 59 1 0 -0 0
59 172 1 0 0 0
1 1 6 0 -0 0
0 0 0 1 0 0
-0 0 -0 0 1 -0
0 0 0 0 -0 56
Compliance Tensor Sij (10-12Pa-1)
6.6 -2.3 -0.7 0 0 0
-2.3 6.6 -0.7 0 0 0
-0.7 -0.7 175.5 0 0 0
0 0 0 843.8 0 0
0 0 0 0 843.8 0
0 0 0 0 0 17.8
Shear Modulus GV
31 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
64.08
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: S Ta_pv
Final Energy/Atom
-7.7548 eV
Corrected Energy
-49.1826 eV
-49.1826 eV = -46.5288 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68488
  • 169771
  • 651092

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)