material

TiNbS4

ID:

mp-34289

DOI:

10.17188/1206758

Warnings: [?]
  1. Volume change > 20.0%

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
-1.568 eV

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

Energy Above Hull / Atom
0.020 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
3.66 g/cm3

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

Decomposes To
TiS2 + NbS2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.002 72.2
SiC (mp-11714) <1 0 0> <1 0 -1> 0.009 124.6
Ag (mp-124) <1 1 0> <0 1 0> 0.009 72.2
PbSe (mp-2201) <1 1 0> <0 1 0> 0.009 216.6
Ag (mp-124) <1 1 1> <1 0 0> 0.011 59.7
YAlO3 (mp-3792) <1 1 1> <1 1 -1> 0.011 249.9
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.012 216.6
GaSb (mp-1156) <1 1 0> <0 1 0> 0.013 216.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.014 119.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.015 173.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.017 288.4
CdSe (mp-2691) <1 1 0> <0 1 0> 0.018 216.6
Au (mp-81) <1 0 0> <1 0 0> 0.019 139.4
Au (mp-81) <1 1 0> <0 1 0> 0.020 72.2
Mg (mp-153) <1 0 0> <0 0 1> 0.021 230.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.023 276.9
C (mp-48) <1 0 1> <1 1 1> 0.023 277.2
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.033 159.3
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.039 230.7
Ag (mp-124) <1 0 0> <1 0 0> 0.039 139.4
Au (mp-81) <1 1 1> <1 0 0> 0.045 59.7
SiC (mp-8062) <1 1 0> <0 1 0> 0.046 216.6
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.048 173.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.048 276.9
GaTe (mp-542812) <1 0 1> <0 1 0> 0.049 288.7
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.050 207.7
Mg (mp-153) <1 0 1> <1 0 -1> 0.053 166.2
NaCl (mp-22862) <1 0 0> <0 1 1> 0.055 257.0
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.057 216.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.060 278.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.062 216.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.062 159.3
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.062 288.4
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.063 216.6
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.064 216.6
AlN (mp-661) <0 0 1> <1 0 0> 0.066 159.3
Fe3O4 (mp-19306) <1 1 0> <1 0 -1> 0.066 207.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.066 159.3
AlN (mp-661) <1 1 1> <1 0 0> 0.067 199.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.068 159.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.068 139.4
LiGaO2 (mp-5854) <1 0 0> <1 0 -1> 0.071 249.3
InAs (mp-20305) <1 1 0> <0 1 0> 0.072 216.6
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.101 288.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.115 230.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.118 230.7
CdS (mp-672) <1 0 0> <1 0 -1> 0.121 83.1
AlN (mp-661) <1 0 0> <1 0 -1> 0.133 124.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.135 138.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.136 139.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 0 2 0 -1 0
0 135 27 0 -1 0
2 27 134 0 0 0
0 0 0 52 0 0
-1 -1 0 0 0 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
492.8 14.6 -10.9 0 1364.3 0
14.6 8.5 -2 0 77.4 0
-10.9 -2 8 0 -42.8 0
0 0 0 19.2 0 -4.8
1364.3 77.4 -42.8 0 7362.2 0
0 0 0 -4.8 0 625.1
Shear Modulus GV
27 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
248.59
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Nb_pv S Ti_pv
Final Energy/Atom
-6.8796 eV
Corrected Energy
-43.9316 eV
-43.9316 eV = -41.2778 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)