material

VS2
ID:

mp-849060
DOI:

10.17188/1308135

Material Details

Final Magnetic Moment
0.585 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
-1.290 eV

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

Energy Above Hull / Atom
0.004 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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:
Visualize with ELATE
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)
1182.4 18.8 -3.8 -3.3 -72.9 295.5
18.8 -60.6 -4.8 42.9 605.9 -872.2
-3.8 -4.8 12.9 2.1 34.9 -39.7
-3.3 42.9 2.1 -13.1 -676.2 563.9
-72.9 605.9 34.9 -676.2 -11117.9 8280.9
295.5 -872.2 -39.7 563.9 8280.9 -10497.4
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
-319.57
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li(TiSe2)3 (mp-8132) 0.4779 0.000 3
ZrTiSe4 (mp-570062) 0.4867 0.022 3
Li2UBr6 (mp-531472) 0.4747 0.000 3
Na2ZrN2 (mp-1029316) 0.4746 0.045 3
Na2HfN2 (mp-1029309) 0.4614 0.040 3
CaNiWO6 (mvc-14986) 0.6919 0.303 4
LiV2OF5 (mp-765048) 0.7263 0.176 4
Li2NbOF5 (mp-755505) 0.7199 0.008 4
SrLa6OsI12 (mp-567419) 0.7110 0.000 4
NaLa6OsI12 (mp-569905) 0.6594 0.000 4
TiBr2 (mp-27785) 0.2963 0.059 2
CrS2 (mp-28910) 0.3393 0.032 2
VS2 (mp-557523) 0.0977 0.004 2
CrSe2 (mp-1061769) 0.2417 0.001 2
VS2 (mp-850013) 0.2858 0.004 2
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: V_pv S
Final Energy/Atom
-6.6328 eV
Corrected Energy
-20.9043 eV
Uncorrected energy = -19.8983 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -20.9043 eV

Detailed input parameters and outputs for all calculations

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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)