material

VTe2

ID:

mp-11687

DOI:

10.17188/1188280


Tags: Vanadium telluride (1.04/2) - LT

Material Details

Final Magnetic Moment
0.238 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
-0.324 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
6.65 g/cm3

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

Decomposes To
Stable
Band Gap
0.002 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
KP(HO2)2 (mp-23959) <0 1 0> <1 0 -1> 0.004 152.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.004 218.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.005 218.1
AlN (mp-661) <1 0 0> <1 0 0> 0.006 234.4
CdSe (mp-2691) <1 1 0> <1 0 1> 0.007 218.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.010 218.1
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.011 253.8
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.011 218.1
GaSb (mp-1156) <1 1 0> <1 0 1> 0.012 218.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.013 318.1
TiO2 (mp-390) <1 1 1> <1 0 1> 0.014 218.1
InAs (mp-20305) <1 1 0> <1 0 1> 0.015 218.1
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.016 253.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.017 256.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.019 256.7
PbSe (mp-2201) <1 1 0> <1 0 1> 0.022 218.1
TePb (mp-19717) <1 1 1> <1 0 0> 0.024 301.4
C (mp-66) <1 0 0> <1 0 -1> 0.025 50.8
KCl (mp-23193) <1 0 0> <1 0 -1> 0.026 203.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.027 167.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.027 159.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 -1> 0.031 152.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.050 265.1
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.052 253.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.057 301.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.060 234.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.061 100.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.061 159.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.063 234.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.063 318.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.064 234.4
CdTe (mp-406) <1 1 1> <1 0 0> 0.065 301.4
Ge (mp-32) <1 1 0> <1 0 0> 0.065 234.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.066 290.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.070 159.0
InSb (mp-20012) <1 1 1> <1 0 0> 0.076 301.4
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.081 152.3
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.081 106.0
AlN (mp-661) <1 1 0> <1 0 1> 0.081 218.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.082 267.9
BN (mp-984) <0 0 1> <0 1 0> 0.083 256.7
C (mp-48) <0 0 1> <1 0 0> 0.083 234.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.083 212.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.084 234.4
BN (mp-984) <1 0 0> <1 0 0> 0.087 334.9
AlN (mp-661) <1 0 1> <1 1 0> 0.092 265.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.093 234.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.097 234.4
LiNbO3 (mp-3731) <1 1 0> <1 0 -1> 0.100 253.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.102 301.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 19 26 0 15 0
19 94 14 0 3 0
26 14 41 0 19 0
0 0 0 17 0 13
15 3 19 0 24 0
0 0 0 13 0 30
Compliance Tensor Sij (10-12Pa-1)
46.1 -5.5 -22.8 0 -10.6 0
-5.5 12 -2.4 0 4.1 0
-22.8 -2.4 52.5 0 -26.4 0
0 0 0 87.4 0 -38
-10.6 4.1 -26.4 0 67.9 0
0 0 0 -38 0 49.9
Shear Modulus GV
22 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
4.26
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
U Values
--
Pseudopotentials
VASP PAW: V_pv Te
Final Energy/Atom
-5.4449 eV
Corrected Energy
-49.0038 eV
-49.0038 eV = -49.0038 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 38369

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)