material

V3NiS6

ID:

mp-676058

DOI:

10.17188/1282922


Tags: High pressure experimental phase Nickel divanadium(III) vanadium(IV) sulfide

Material Details

Final Magnetic Moment
1.493 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.194 eV

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

Energy Above Hull / Atom
0.025 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
4.28 g/cm3

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

Decomposes To
Ni9S8 + VS2 + V3S4
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 ↑ ↓

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]
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.001 289.9
Mg (mp-153) <0 0 1> <0 0 1> 0.002 246.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 246.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 246.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.002 218.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 328.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.008 289.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.012 96.6
AlN (mp-661) <0 0 1> <0 0 1> 0.018 109.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.026 191.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.027 328.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.049 328.4
Ag (mp-124) <1 1 1> <0 0 1> 0.051 355.8
C (mp-48) <0 0 1> <0 0 1> 0.052 109.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.067 218.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.079 193.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.082 289.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.083 289.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.091 109.5
C (mp-66) <1 0 0> <1 0 0> 0.092 193.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.098 109.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.105 193.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.106 289.9
Au (mp-81) <1 1 1> <0 0 1> 0.110 355.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.112 54.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.114 96.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.117 289.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.120 109.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.121 289.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.130 193.3
GaN (mp-804) <0 0 1> <0 0 1> 0.132 27.4
Cu (mp-30) <1 1 1> <0 0 1> 0.142 355.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.147 193.3
CdS (mp-672) <0 0 1> <0 0 1> 0.165 109.5
C (mp-66) <1 1 0> <0 0 1> 0.169 355.8
AlN (mp-661) <1 0 1> <1 0 0> 0.176 193.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.178 96.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.178 289.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.185 193.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.195 218.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.206 191.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.210 109.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.227 328.4
InP (mp-20351) <1 0 0> <1 0 0> 0.228 289.9
Ag (mp-124) <1 0 0> <1 0 0> 0.230 289.9
C (mp-48) <1 0 0> <0 0 1> 0.237 301.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.238 96.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.254 218.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.257 191.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.272 82.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 25 46 7 16 -0
25 141 46 -7 -16 -0
46 46 115 0 0 -0
7 -7 0 29 -0 -16
16 -16 0 -0 29 7
-0 -0 -0 -16 7 58
Compliance Tensor Sij (10-12Pa-1)
9.1 -1.3 -3.1 -2.4 -5.6 0
-1.3 9.1 -3.1 2.4 5.6 0
-3.1 -3.1 11.2 0 0 0
-2.4 2.4 0 41.1 0 11.1
-5.6 5.6 0 0 41.1 -4.7
0 0 0 11.1 -4.7 20.7
Shear Modulus GV
42 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2NiWO6 (mvc-16546) 0.5927 0.100 4
NaNd2RuO6 (mp-11892) 0.6943 0.000 4
Ca2NiWO6 (mp-567021) 0.5906 0.100 4
NaSm2IrO6 (mp-12323) 0.6867 0.009 4
Li2Ti3V3O12 (mp-763640) 0.6703 0.095 4
Ti2O3 (mp-776655) 0.3428 0.079 2
Cr2Se3 (mp-2832) 0.2498 0.000 2
Cr2S3 (mp-555569) 0.3550 0.035 2
Cr2S3 (mp-13685) 0.2710 0.016 2
Cr2S3 (mp-849081) 0.3119 0.000 2
Nb3FeS6 (mp-22613) 0.2855 0.001 3
Nb3VS6 (mp-15958) 0.2793 0.000 3
Ti3FeS6 (mp-16335) 0.2491 0.066 3
Ti3NiS6 (mp-13993) 0.1997 0.000 3
Ti3NiS6 (mp-13994) 0.2062 0.001 3
CaLaFeBiO6 (mvc-8967) 0.7137 0.044 5
SrCoBiRuO6 (mp-743579) 0.7411 0.013 5
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: V_pv Ni_pv S
Final Energy/Atom
-6.5771 eV
Corrected Energy
-69.7517 eV
-69.7517 eV = -65.7710 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35142
User remarks:
  • High pressure experimental phase
  • Nickel divanadium(III) vanadium(IV) sulfide

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)