material

NaVS2

ID:

mp-10224

DOI:

10.17188/1186831


Tags: High pressure experimental phase Sodium vanadium sulfide (1/1/2)

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
Non-magnetic
Formation Energy / Atom
-1.350 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
Na3VS4 + Na2S + 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.3068 0.000 4
Na3Ni2SbO6 (mp-971678) 0.2605 0.000 4
Na3Co2SbO6 (mp-561940) 0.3931 0.098 4
Na3Mn2SbO6 (mp-985626) 0.4531 0.000 4
Li2VO2F (mp-763175) 0.4637 0.095 4
ZrP (mp-11345) 0.3348 0.000 2
Bi4Te3 (mp-28229) 0.3199 0.002 2
TlS (mp-998912) 0.0951 0.058 2
TiS (mp-557762) 0.3104 0.133 2
In2Se3 (mp-20830) 0.2899 0.522 2
KDyS2 (mp-15785) 0.0228 0.000 3
GdTlSe2 (mp-569393) 0.0217 0.000 3
RbPrSe2 (mp-10778) 0.0145 0.000 3
RbCeTe2 (mp-4240) 0.0270 0.000 3
TbKS2 (mp-999129) 0.0288 0.000 3
Xe (mp-979286) 0.6476 0.006 1
Sb (mp-632286) 0.7214 0.066 1
Na (mp-999501) 0.5856 0.129 1
Te (mp-570459) 0.6391 0.041 1
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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium vanadium sulfide (1/1/2)

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)