material

LiVS2

ID:

mp-754542

DOI:

10.17188/1289468


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
FM
Formation Energy / Atom
-1.401 eV

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

Energy Above Hull / Atom
0.045 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
3.18 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
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%)

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 0 0> <0 0 1> -0.833 191.5
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.596 117.0
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.580 117.0
TiO2 (mp-2657) <1 0 0> <0 0 1> -0.529 138.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> -0.439 329.7
SiC (mp-8062) <1 0 0> <0 0 1> -0.437 95.7
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.433 191.5
InP (mp-20351) <1 0 0> <0 0 1> -0.432 106.4
InAs (mp-20305) <1 0 0> <0 0 1> -0.430 191.5
CdSe (mp-2691) <1 0 0> <0 0 1> -0.423 191.5
GaSb (mp-1156) <1 0 0> <0 0 1> -0.412 191.5
CaF2 (mp-2741) <1 0 0> <0 0 1> -0.412 244.6
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.400 265.9
GaP (mp-2490) <1 0 0> <0 0 1> -0.397 244.6
Si (mp-149) <1 0 0> <0 0 1> -0.396 265.9
PbSe (mp-2201) <1 0 0> <0 0 1> -0.393 191.5
Te2Mo (mp-602) <1 1 1> <0 0 1> -0.359 95.7
C (mp-48) <1 0 1> <0 0 1> -0.341 297.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.317 308.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.315 244.6
Au (mp-81) <1 0 0> <0 0 1> -0.315 53.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> -0.310 297.8
PbS (mp-21276) <1 0 0> <0 0 1> -0.299 106.4
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.259 223.4
InSb (mp-20012) <1 0 0> <0 0 1> -0.239 223.4
TiO2 (mp-2657) <1 0 1> <0 0 1> -0.222 308.5
CdTe (mp-406) <1 0 0> <0 0 1> -0.221 223.4
MgO (mp-1265) <1 0 0> <0 0 1> -0.204 53.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.185 170.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> -0.184 212.7
ZnO (mp-2133) <1 0 1> <0 0 1> -0.181 212.7
WS2 (mp-224) <1 1 0> <0 0 1> -0.154 308.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.151 159.5
PbS (mp-21276) <1 1 0> <0 0 1> -0.122 255.3
MgO (mp-1265) <1 1 0> <0 0 1> -0.114 127.6
AlN (mp-661) <1 0 0> <0 0 1> -0.112 234.0
AlN (mp-661) <1 0 1> <0 0 1> -0.101 127.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.098 212.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> -0.097 148.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -0.076 297.8
BN (mp-984) <1 0 0> <0 0 1> -0.058 265.9
Ag (mp-124) <1 0 0> <0 0 1> -0.054 191.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> -0.053 351.0
LaF3 (mp-905) <1 1 0> <0 0 1> -0.050 276.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> -0.043 351.0
C (mp-48) <1 1 1> <0 0 1> -0.041 308.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.029 351.0
C (mp-48) <1 0 0> <0 0 1> -0.016 170.2
InP (mp-20351) <1 1 0> <0 0 1> -0.013 255.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.005 223.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 103 38 12 0 0
103 63 38 -12 -0 0
38 38 96 -0 0 0
12 -12 -0 30 0 -0
0 -0 0 0 30 12
0 0 0 -0 12 -20
Compliance Tensor Sij (10-12Pa-1)
-6.5 13.8 -2.9 8.1 0 0
13.8 -6.5 -2.9 -8.1 0 0
-2.9 -2.9 12.7 0 0 0
8.1 -8.1 0 27.3 0 0
0 0 0 0 27.3 16.2
0 0 0 0 16.2 -40.8
Shear Modulus GV
11 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
1998 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
1005 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
-4.95
Poisson's Ratio
-0.76

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Li_sv V_pv S
Final Energy/Atom
-5.8803 eV
Corrected Energy
-24.8482 eV
-24.8482 eV = -23.5213 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)