material

V2NiS4

ID:

mp-4909

DOI:

10.17188/1208483


Tags: Nickel divanadium(III) sulfide Nickel vanadium sulfide (1/2/4)

Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-1.177 eV

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

Energy Above Hull / Atom
0.002 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
4.64 g/cm3

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

Decomposes To
V3S4 + Ni3S4
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

Electronic Structure

Topological data for ICSD ID 35140 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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) <0 1 0> <1 0 0> 0.013 283.2
CdS (mp-672) <1 0 1> <0 0 1> 0.021 196.1
GaN (mp-804) <1 0 0> <1 0 1> 0.028 50.4
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.031 176.8
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.033 247.6
BN (mp-984) <0 0 1> <1 0 0> 0.037 169.9
Ag (mp-124) <1 1 0> <1 0 0> 0.042 169.9
BN (mp-984) <1 0 1> <1 1 0> 0.048 200.6
NdGaO3 (mp-3196) <0 1 1> <1 0 -1> 0.050 106.1
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.066 176.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.073 196.1
CdWO4 (mp-19387) <0 1 1> <1 0 -1> 0.078 282.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.090 151.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.090 200.6
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.093 274.5
WS2 (mp-224) <0 0 1> <1 0 -1> 0.096 35.4
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.096 35.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.096 244.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.110 207.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.113 94.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.114 264.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.121 56.6
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.125 274.5
Mg (mp-153) <0 0 1> <1 0 -1> 0.125 35.4
Te2W (mp-22693) <0 1 1> <1 1 -1> 0.128 293.0
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.129 225.5
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.131 176.8
SrTiO3 (mp-4651) <0 0 1> <1 1 -1> 0.132 219.7
C (mp-66) <1 1 0> <1 1 0> 0.141 267.4
BN (mp-984) <1 1 1> <1 0 0> 0.144 302.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.146 133.7
Mg (mp-153) <1 0 0> <1 0 1> 0.152 50.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.154 267.4
GaN (mp-804) <1 1 1> <1 0 -1> 0.154 247.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.157 94.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.166 207.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.166 283.2
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.168 192.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.170 320.9
GaN (mp-804) <0 0 1> <1 0 -1> 0.178 35.4
SrTiO3 (mp-4651) <1 0 1> <1 0 -1> 0.181 106.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.187 339.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.189 192.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.189 192.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.190 56.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.195 264.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.201 66.9
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.203 225.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.212 207.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.216 196.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 67 63 0 5 0
67 203 53 0 15 0
63 53 182 0 7 0
0 0 0 67 0 15
5 15 7 0 61 0
0 0 0 15 0 50
Compliance Tensor Sij (10-12Pa-1)
7.5 -2 -2 0 0.1 0
-2 5.9 -1 0 -1.2 0
-2 -1 6.5 0 -0.3 0
0 0 0 16 0 -4.9
0.1 -1.2 -0.3 0 16.8 0
0 0 0 -4.9 0 21.4
Shear Modulus GV
60 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V2CrSe4 (mp-1025232) 0.1833 0.007 3
V2CoS4 (mp-1077935) 0.1656 0.012 3
V2CrS4 (mp-1078077) 0.1381 0.087 3
Cr2FeS4 (mp-1078247) 0.1552 0.078 3
V2FeS4 (mp-561419) 0.1149 0.048 3
Li6V2O5F2 (mp-764951) 0.6811 0.136 4
Li6Mn2O5F2 (mp-767601) 0.6736 0.180 4
Li6Mn5CoO12 (mp-861685) 0.7018 0.053 4
Li4Ti2Mn3O10 (mp-766150) 0.6130 0.042 4
Li3TiMn3O8 (mp-765898) 0.5475 0.066 4
V3Se4 (mp-990764) 0.3020 0.000 2
V3S4 (mp-850014) 0.2230 0.020 2
V3Se4 (mp-22700) 0.3018 0.000 2
Fe3Se4 (mp-2780) 0.3004 0.079 2
V3S4 (mp-1081) 0.2156 0.020 2
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
-6.5826 eV
Corrected Energy
-48.7320 eV
-48.7320 eV = -46.0782 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646405
  • 35140
  • 646403
Submitted by
User remarks:
  • Nickel vanadium sulfide (1/2/4)

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)