material

LiVS2

ID:

mp-7543

DOI:

10.17188/1289331


Tags: Lithium vanadium(III) sulfide

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
-1.420 eV

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

Energy Above Hull / Atom
0.027 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
3.19 g/cm3

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

Decomposes To
Li3VS4 + Li2S + 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
P3m1 [164]
Hall
-P 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TbScO3 (mp-31119) <0 1 0> <0 0 1> -0.408 262.4
SiC (mp-7631) <1 0 0> <0 0 1> -0.388 94.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> -0.305 73.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -0.237 325.3
Au (mp-81) <1 0 0> <0 0 1> -0.172 52.5
Ag (mp-124) <1 0 0> <0 0 1> -0.142 52.5
Te2Mo (mp-602) <1 1 1> <0 0 1> -0.131 94.5
GaN (mp-804) <1 0 1> <0 0 1> -0.124 209.9
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.124 115.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.119 167.9
ZnO (mp-2133) <1 1 0> <0 0 1> -0.114 241.4
AlN (mp-661) <1 0 1> <0 0 1> -0.087 125.9
SiC (mp-8062) <1 0 0> <0 0 1> -0.085 94.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.057 346.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> -0.056 146.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.055 304.4
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.048 283.4
TiO2 (mp-2657) <1 0 1> <0 0 1> -0.016 304.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> -0.014 157.4
C (mp-48) <1 1 1> <0 0 1> -0.010 304.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 136.4
C (mp-66) <1 1 1> <0 0 1> 0.001 199.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.001 125.9
NaCl (mp-22862) <1 0 0> <1 1 0> 0.002 291.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.002 145.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 199.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.003 167.9
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.003 72.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.004 209.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 199.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.005 262.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 31.5
KCl (mp-23193) <1 0 0> <1 1 0> 0.005 328.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 136.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 199.4
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.009 151.8
Al (mp-134) <1 0 0> <1 1 0> 0.011 145.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.012 346.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.015 199.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.016 36.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.018 72.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.020 231.6
Te2W (mp-22693) <0 0 1> <1 1 1> 0.021 265.7
CdS (mp-672) <1 0 1> <0 0 1> 0.022 325.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.025 157.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.027 199.4
Al (mp-134) <1 1 1> <0 0 1> 0.029 199.4
InP (mp-20351) <1 1 0> <1 1 1> 0.033 151.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.036 63.2
GaP (mp-2490) <1 1 0> <1 1 1> 0.043 341.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 92 33 -4 -0 0
92 84 33 4 0 0
33 33 110 0 0 0
-4 4 0 36 0 0
-0 0 0 0 36 -4
0 0 0 0 -4 -4
Compliance Tensor Sij (10-12Pa-1)
-48 54.4 -1.9 -12.5 0 0
54.4 -48 -1.9 12.5 0 0
-1.9 -1.9 10.3 0 0 0
-12.5 12.5 0 25.1 0 0
0 0 0 0 25.1 -25
0 0 0 0 -25 -204.9
Shear Modulus GV
21 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
-15 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
-12.13
Poisson's Ratio
0.48

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Li_sv S V_pv
Final Energy/Atom
-5.8989 eV
Corrected Energy
-24.9226 eV
-24.9226 eV = -23.5957 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642325
  • 16303

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)