material

NaVS2

ID:

mp-10224

DOI:

10.17188/1186831


Tags: Sodium vanadium sulfide (1/1/2)

Material Details

Final Magnetic Moment
2.000 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
-1.353 eV

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

Energy Above Hull / Atom
0.019 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
3.14 g/cm3

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

Decomposes To
Na2S + Na3VS4 + 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
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]
ZnO (mp-2133) <1 1 0> <0 0 1> -0.643 211.8
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.609 301.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> -0.529 278.7
TiO2 (mp-2657) <1 0 0> <0 0 1> -0.401 122.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.389 278.7
WS2 (mp-224) <1 0 1> <0 0 1> -0.377 323.3
TiO2 (mp-390) <1 1 0> <0 0 1> -0.362 156.1
NaCl (mp-22862) <1 0 0> <0 0 1> -0.331 256.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> -0.320 200.7
CdS (mp-672) <1 0 0> <0 0 1> -0.303 345.6
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.285 200.7
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.275 323.3
AlN (mp-661) <1 1 1> <0 0 1> -0.272 256.4
GaSe (mp-1943) <1 0 1> <0 0 1> -0.247 278.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.243 256.4
SiO2 (mp-6930) <1 1 0> <0 0 1> -0.237 334.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.202 223.0
TiO2 (mp-2657) <0 0 1> <0 0 1> -0.199 301.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -0.186 223.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -0.161 267.5
AlN (mp-661) <1 0 1> <0 0 1> -0.131 144.9
Te2W (mp-22693) <1 0 0> <0 0 1> -0.125 289.8
GaN (mp-804) <1 0 1> <0 0 1> -0.094 133.8
C (mp-48) <1 0 1> <0 0 1> -0.090 278.7
InSb (mp-20012) <1 1 0> <0 0 1> -0.084 312.1
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.083 178.4
CdTe (mp-406) <1 1 0> <0 0 1> -0.080 312.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> -0.065 144.9
CeO2 (mp-20194) <1 1 0> <0 0 1> -0.060 167.2
Si (mp-149) <1 1 0> <0 0 1> -0.056 167.2
SiC (mp-11714) <1 0 1> <0 0 1> -0.052 256.4
SiC (mp-11714) <1 0 0> <0 0 1> -0.049 122.6
MgO (mp-1265) <1 0 0> <0 0 1> -0.045 200.7
SiC (mp-7631) <1 0 1> <0 0 1> -0.040 189.5
SiC (mp-8062) <1 1 0> <0 0 1> -0.034 133.8
Au (mp-81) <1 0 0> <0 0 1> -0.030 211.8
InAs (mp-20305) <1 0 0> <0 0 1> -0.028 267.5
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.028 267.5
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.027 144.9
Al (mp-134) <1 0 0> <0 0 1> -0.018 211.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> -0.015 211.8
ZnO (mp-2133) <1 1 1> <0 0 1> -0.012 189.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> -0.009 122.6
ZnO (mp-2133) <1 0 0> <0 0 1> -0.006 278.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.000 55.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.001 267.5
C (mp-48) <0 0 1> <0 0 1> 0.001 100.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 211.8
GaN (mp-804) <1 1 0> <0 0 1> 0.002 234.1
C (mp-66) <1 0 0> <0 0 1> 0.004 89.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 90 37 17 0 0
90 59 37 -17 0 0
37 37 94 0 0 0
17 -17 0 31 0 0
0 0 0 0 31 17
0 0 0 0 17 -15
Compliance Tensor Sij (10-12Pa-1)
-6.1 14.5 -3.3 10.9 0 0
14.5 -6.1 -3.3 -10.9 0 0
-3.3 -3.3 13.3 0 0 0
10.9 -10.9 0 20.3 0 0
0 0 0 0 20.3 21.9
0 0 0 0 21.9 -41.3
Shear Modulus GV
13 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
-513 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
-250 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
-5.12
Poisson's Ratio
-4.85

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Na_pv S V_pv
Final Energy/Atom
-5.6825 eV
Corrected Energy
-24.0568 eV
-24.0568 eV = -22.7299 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76541

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)