material

Te2W

ID:

mp-22693

DOI:

10.17188/1198898

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Tungsten telluride (1/2) Tungsten ditelluride

Material Details

Final Magnetic Moment
-0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbTe4Ir (mp-505164) 0.6381 0.000 3
TaTe4Ir (mp-17287) 0.6122 0.000 3
Sb2MoSe (mp-29912) 0.7096 0.000 3
LaNdI4 (mp-569670) 0.6407 0.115 3
LaSmI4 (mp-570477) 0.6110 0.110 3
Te2Mo (mp-7459) 0.1264 0.016 2
ZrI2 (mp-570506) 0.3049 0.000 2
ZrI2 (mp-571279) 0.3183 0.000 2
NbTe4 (mp-20196) 0.5580 0.013 2
TaTe4 (mp-22817) 0.5480 0.013 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: Te W_pv
Final Energy/Atom
-6.5205 eV
Corrected Energy
-78.2459 eV
-78.2459 eV = -78.2459 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653169
  • 14348
  • 73323
  • 653168
  • 653171
Submitted by
User remarks:
  • High pressure experimental phase
  • Tungsten telluride (1/2)

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)