material

VSe2

ID:

mp-694

DOI:

10.17188/1284665


Tags: Vanadium(IV) selenide Vanadium selenide (1/2)

Material Details

Final Magnetic Moment
0.712 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
-0.696 eV

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

Energy Above Hull / Atom
0.000 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
5.09 g/cm3

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

Decomposes To
Stable
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]
NaCl (mp-22862) <1 1 1> <1 0 0> 0.001 281.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 68.2
Si (mp-149) <1 1 1> <0 0 1> 0.003 155.9
Cu (mp-30) <1 1 1> <0 0 1> 0.005 68.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.005 155.9
GaN (mp-804) <0 0 1> <0 0 1> 0.005 116.9
InP (mp-20351) <1 1 1> <0 0 1> 0.006 185.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.006 126.6
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.008 305.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.008 258.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.008 152.5
C (mp-48) <0 0 1> <0 0 1> 0.010 68.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.013 68.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.013 68.2
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.014 211.3
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.014 209.1
CdS (mp-672) <0 0 1> <0 0 1> 0.016 185.1
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.017 167.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.018 117.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.018 284.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.018 258.3
GaSe (mp-1943) <1 0 1> <1 0 1> 0.019 279.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.021 70.4
CdS (mp-672) <1 0 0> <1 0 0> 0.021 117.4
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.022 209.1
CdS (mp-672) <1 1 0> <1 1 0> 0.022 203.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.022 116.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.022 185.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.023 211.3
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.023 127.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.026 305.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.027 211.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.027 302.0
GaN (mp-804) <1 0 0> <1 0 0> 0.027 258.3
Mg (mp-153) <1 1 0> <1 0 0> 0.028 117.4
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.029 209.1
Ni (mp-23) <1 0 0> <1 1 0> 0.030 122.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.031 126.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.031 352.2
GaN (mp-804) <1 1 1> <1 0 1> 0.032 152.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.032 117.4
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.033 209.1
CdS (mp-672) <1 0 1> <1 0 1> 0.035 228.8
C (mp-66) <1 1 0> <1 0 0> 0.036 70.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.036 302.0
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.036 127.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.038 228.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.039 258.3
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.040 305.0
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.044 167.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 14 3 -1 -0 0
14 99 3 1 0 0
3 3 5 0 0 0
-1 1 0 1 0 0
-0 0 0 0 1 -1
0 0 0 0 -1 43
Compliance Tensor Sij (10-12Pa-1)
10.5 -1.3 -6.4 6.4 0 0
-1.3 10.5 -6.4 -6.4 0 0
-6.4 -6.4 226.8 0 0 0
6.4 -6.4 0 859.7 0 0
0 0 0 0 859.7 12.8
0 0 0 0 12.8 23.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
44.27
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: V_pv Se
Final Energy/Atom
-6.0478 eV
Corrected Energy
-18.1435 eV
-18.1435 eV = -18.1435 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86520
  • 652160
  • 652163
  • 652158

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)