material

V3Te4

ID:

mp-1028

DOI:

10.17188/1186871


Tags: Vanadium telluride (3/4)

Material Details

Final Magnetic Moment
6.978 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
-0.317 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
6.50 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <1 0 0> 0.001 163.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.010 163.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.017 245.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.021 108.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.022 163.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.022 217.8
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.024 246.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.031 272.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.040 217.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.041 217.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.068 190.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.072 163.4
ZnO (mp-2133) <1 0 1> <1 1 0> 0.077 179.5
Ag (mp-124) <1 1 0> <1 0 0> 0.078 245.0
SiC (mp-8062) <1 0 0> <1 0 -1> 0.081 345.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.082 190.6
BN (mp-984) <0 0 1> <0 1 0> 0.085 256.6
Au (mp-81) <1 1 0> <1 0 0> 0.087 245.0
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.090 326.7
AlN (mp-661) <0 0 1> <1 0 0> 0.093 163.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.101 269.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.102 269.3
Ag (mp-124) <1 0 0> <1 0 0> 0.113 326.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.115 190.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.121 217.8
TeO2 (mp-2125) <1 1 0> <1 0 -1> 0.126 98.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.133 353.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.136 245.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.137 245.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.138 245.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.138 277.9
GaN (mp-804) <1 0 1> <1 0 0> 0.139 326.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.140 353.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.141 222.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.141 217.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.145 222.3
Au (mp-81) <1 0 0> <1 0 0> 0.160 326.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.164 217.8
LiGaO2 (mp-5854) <0 1 1> <1 0 -1> 0.171 345.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.173 269.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.178 269.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.181 326.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.186 222.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.196 163.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.197 269.3
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.198 147.9
CdS (mp-672) <1 0 0> <1 1 -1> 0.200 197.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.202 217.8
C (mp-48) <1 0 1> <1 0 1> 0.203 216.9
Mg (mp-153) <0 0 1> <1 0 0> 0.205 163.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 39 36 0 2 0
39 92 31 0 5 0
36 31 92 0 2 0
0 0 0 28 0 1
2 5 2 0 49 0
0 0 0 1 0 42
Compliance Tensor Sij (10-12Pa-1)
16.5 -5.5 -4.7 0 0.1 0
-5.5 14.1 -2.5 0 -1 0
-4.7 -2.5 13.6 0 -0.1 0
0 0 0 36.4 0 -0.7
0.1 -1 -0.1 0 20.6 0
0 0 0 -0.7 0 24
Shear Modulus GV
34 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: V_pv Te
Final Energy/Atom
-6.0036 eV
Corrected Energy
-42.0250 eV
-42.0250 eV = -42.0250 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653166
  • 52510

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)