material

Ti3NiS6

ID:

mp-13993

DOI:

10.17188/1189864


Tags: Nickel titanium sulfide (1/3/6)

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
-1.594 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
3.87 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
R3 [148]
Hall
-R 3
Point Group
3
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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.004 208.9
Ag (mp-124) <1 0 0> <0 0 1> 0.004 328.3
BN (mp-984) <0 0 1> <0 0 1> 0.004 268.6
Ag (mp-124) <1 1 1> <0 0 1> 0.010 29.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.011 173.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.014 200.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.014 119.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.015 208.9
Au (mp-81) <1 0 0> <0 0 1> 0.027 328.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.029 208.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.029 173.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.033 208.9
Cu (mp-30) <1 0 0> <0 0 1> 0.035 208.9
Si (mp-149) <1 1 1> <0 0 1> 0.035 208.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.039 208.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.041 208.9
Au (mp-81) <1 1 1> <0 0 1> 0.048 29.8
C (mp-66) <1 1 1> <0 0 1> 0.066 89.5
Cu (mp-30) <1 1 1> <0 0 1> 0.072 89.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.080 89.5
Mg (mp-153) <0 0 1> <0 0 1> 0.086 268.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.091 89.5
C (mp-48) <0 0 1> <0 0 1> 0.098 358.2
AlN (mp-661) <0 0 1> <0 0 1> 0.104 208.9
AlN (mp-661) <1 1 1> <1 0 0> 0.115 200.0
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.116 173.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.150 208.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.154 268.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.155 268.6
BN (mp-984) <1 1 0> <0 0 1> 0.158 268.6
Cu (mp-30) <1 1 0> <0 0 1> 0.164 149.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.170 208.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.179 268.6
InP (mp-20351) <1 1 0> <1 0 0> 0.202 100.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.205 119.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.206 119.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.224 328.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.227 89.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.246 268.6
Au (mp-81) <1 1 0> <1 0 0> 0.260 100.0
Ge (mp-32) <1 1 0> <0 0 1> 0.264 238.8
GaN (mp-804) <0 0 1> <0 0 1> 0.308 119.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.310 200.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.311 100.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.323 173.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.324 173.2
Ge (mp-32) <1 0 0> <1 0 0> 0.324 100.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.325 89.5
Ag (mp-124) <1 1 0> <1 0 0> 0.332 100.0
C (mp-48) <1 0 0> <0 0 1> 0.336 358.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 37 34 -0 -9 0
37 156 34 0 9 0
34 34 125 -0 -0 0
-0 0 -0 36 0 9
-9 9 -0 0 36 -0
0 0 0 9 -0 60
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.5 -1.6 0 2.3 0
-1.5 7.2 -1.6 0 -2.3 0
-1.6 -1.6 8.8 0 0 0
0 0 0 29.1 0 -4.5
2.3 -2.3 0 0 29.1 0.1
0 0 0 -4.5 0.1 17.4
Shear Modulus GV
48 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: S Ti_pv Ni_pv
Final Energy/Atom
-6.6199 eV
Corrected Energy
-70.1800 eV
-70.1800 eV = -66.1992 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26312

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)