material

Te2W

ID:

mp-22693

DOI:

10.17188/1198898


Tags: Tungsten telluride (1/2) Tungsten ditelluride

Material Details

Final Magnetic Moment
0.000 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
-0.106 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
8.52 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.003 227.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.008 269.9
C (mp-66) <1 1 1> <0 1 0> 0.009 269.9
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.009 269.9
InAs (mp-20305) <1 1 1> <0 1 0> 0.010 269.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 227.8
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.011 269.9
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.016 215.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.017 66.5
Ni (mp-23) <1 0 0> <0 0 1> 0.018 110.9
BN (mp-984) <1 1 1> <0 1 0> 0.022 269.9
CdSe (mp-2691) <1 1 1> <0 1 0> 0.023 269.9
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.028 175.1
Mg (mp-153) <1 0 0> <0 0 1> 0.029 66.5
TiO2 (mp-390) <1 0 1> <0 1 0> 0.029 161.9
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.030 175.1
GaSb (mp-1156) <1 1 1> <0 1 0> 0.031 269.9
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.032 161.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.034 269.9
WS2 (mp-224) <1 0 1> <1 1 1> 0.039 227.8
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.042 291.8
PbSe (mp-2201) <1 1 1> <0 1 0> 0.045 269.9
Mg (mp-153) <0 0 1> <0 0 1> 0.047 243.9
CdS (mp-672) <0 0 1> <1 1 1> 0.052 227.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.052 269.9
Al (mp-134) <1 1 0> <0 1 0> 0.059 269.9
AlN (mp-661) <1 1 1> <0 0 1> 0.063 310.4
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.063 291.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.077 269.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.079 354.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.093 288.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.097 155.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.098 288.2
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.102 215.9
Mg (mp-153) <1 1 1> <0 0 1> 0.106 243.9
ZnO (mp-2133) <1 0 0> <0 1 1> 0.109 175.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.110 243.9
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.111 215.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.111 243.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.114 177.4
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.115 269.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.117 215.9
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.120 269.9
C (mp-48) <1 0 0> <0 1 0> 0.137 269.9
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.147 269.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.147 199.5
Cu (mp-30) <1 1 1> <0 1 0> 0.152 269.9
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.155 291.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.159 227.8
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.167 291.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 1 37 0 0 0
1 3 3 0 0 0
37 3 102 0 0 0
0 0 0 2 0 0
0 0 0 0 46 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
7.8 -0.8 -2.8 0 0 0
-0.8 328.2 -8.3 0 0 0
-2.8 -8.3 11 0 0 0
0 0 0 473.8 0 0
0 0 0 0 21.9 0
0 0 0 0 0 686.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
45.08
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Te W_pv
Final Energy/Atom
-6.5207 eV
Corrected Energy
-78.2483 eV
-78.2483 eV = -78.2483 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73323
  • 14348

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)