material

TiNbS4

ID:

mp-34289

DOI:

10.17188/1206758

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

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
-1.568 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
NbS2 + TiS2
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.6457 0.292 4
LiSmAlF6 (mp-8315) 0.5654 0.248 4
LiCaCrF6 (mp-565468) 0.6797 0.000 4
NaLa6OsI12 (mp-569905) 0.5019 0.000 4
SrLa6OsI12 (mp-567419) 0.5867 0.000 4
Tl2O (mp-551470) 0.1492 0.000 2
SnSe2 (mp-665) 0.1403 0.000 2
HfSe2 (mp-985831) 0.1508 0.000 2
TiSe2 (mp-2194) 0.1561 0.000 2
ZrSe2 (mp-2076) 0.1389 0.000 2
ZrTiSe4 (mp-570062) 0.1338 0.020 3
Li2UI6 (mp-570813) 0.1959 0.000 3
Li2UBr6 (mp-675438) 0.2154 0.000 3
Li2UBr6 (mp-531472) 0.2125 0.001 3
ZrTiTe4 (mp-8677) 0.1739 0.015 3
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: Nb_pv S Ti_pv
Final Energy/Atom
-6.8794 eV
Corrected Energy
-43.9305 eV
-43.9305 eV = -41.2767 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)