material

VS2

ID:

mp-849060

DOI:

10.17188/1308135

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.

Tags: Lanthanum vanadium sulfide (1.2/1/3.2) - (V S2)-part

Material Details

Final Magnetic Moment
-0.003 μB

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

Magnetic Ordering
AFM
Formation Energy / Atom
-1.295 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
1.90 g/cm3

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

Decomposes To
VS2
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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
WS2 (mp-224) <1 0 0> <0 1 0> 0.000 181.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 8.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 8.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 273.4
CdS (mp-672) <1 0 1> <0 1 0> 0.001 290.7
Al (mp-134) <1 0 0> <1 0 1> 0.001 147.1
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.001 147.1
ZrO2 (mp-2858) <1 0 -1> <1 -1 0> 0.002 251.7
WS2 (mp-224) <1 0 1> <0 1 0> 0.002 181.7
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.003 181.7
ZrO2 (mp-2858) <0 0 1> <1 -1 1> 0.003 189.8
LiAlO2 (mp-3427) <0 0 1> <1 -1 1> 0.005 189.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 114.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 114.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.006 254.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.006 220.5
MoS2 (mp-1434) <1 0 0> <1 1 -1> 0.007 269.8
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.008 181.7
InP (mp-20351) <1 1 1> <0 0 1> 0.009 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.010 8.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.010 167.6
ZnO (mp-2133) <1 1 1> <0 1 1> 0.012 185.8
BN (mp-984) <1 0 1> <0 1 0> 0.013 181.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.014 182.2
Mg (mp-153) <1 0 0> <1 1 -1> 0.017 115.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.022 79.4
CdS (mp-672) <0 0 1> <0 0 1> 0.023 61.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.025 256.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.027 114.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.031 185.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.034 114.6
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.035 181.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.035 291.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.037 158.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.039 114.6
CdS (mp-672) <1 0 0> <1 1 1> 0.047 256.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.055 105.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.057 61.7
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.058 267.3
GaN (mp-804) <1 0 0> <1 1 -1> 0.060 115.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.060 141.1
ZrO2 (mp-2858) <1 1 -1> <0 1 -1> 0.067 225.8
NaCl (mp-22862) <1 1 0> <0 1 0> 0.069 181.7
TeO2 (mp-2125) <0 1 0> <1 1 -1> 0.069 269.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.070 308.7
TeO2 (mp-2125) <1 1 0> <1 1 -1> 0.070 192.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.071 158.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.078 167.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.079 308.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.079 52.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 1 0 -0 0 -0
1 77 9 -1 -1 -7
0 9 78 0 -0 -1
-0 -1 0 35 -2 1
0 -1 -0 -2 -0 -0
-0 -7 -1 1 -0 1
Compliance Tensor Sij (10-12Pa-1)
1183.5 19 -3.8 -3.5 -75.7 298.6
19 -60.7 -4.8 42.9 606.3 -872.6
-3.8 -4.8 12.9 2.1 35 -39.7
-3.5 42.9 2.1 -13.1 -676.5 564.2
-75.7 606.3 35 -676.5 -11122.2 8285.6
298.6 -872.6 -39.7 564.2 8285.6 -10502.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
-319.68
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
122
U Values
--
Pseudopotentials
VASP PAW: V_pv S
Final Energy/Atom
-6.6307 eV
Corrected Energy
-42.4383 eV
-42.4383 eV = -39.7844 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153507
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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)