material

W(ClO)2

ID:

mp-32539

DOI:

10.17188/1206298


Tags: Tungsten dioxide dichloride

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
-1.722 eV

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

Energy Above Hull / Atom
0.078 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
3.83 g/cm3

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

Decomposes To
WO3 + WCl6
Band Gap
2.063 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
Pmc21 [26]
Hall
P 2c 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]
LiTaO3 (mp-3666) <1 0 0> <0 1 0> -0.003 289.9
GaTe (mp-542812) <1 0 0> <0 1 0> -0.002 225.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.000 256.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.000 143.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.000 143.7
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.002 283.4
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.005 283.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.006 239.3
Ni (mp-23) <1 1 0> <0 1 0> 0.008 193.3
GaN (mp-804) <0 0 1> <0 1 0> 0.008 161.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.010 287.4
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.012 322.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.012 128.4
Si (mp-149) <1 1 0> <1 0 0> 0.013 128.4
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.014 311.3
Mg (mp-153) <1 1 0> <1 1 0> 0.018 143.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 287.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.022 233.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.023 257.7
Ni (mp-23) <1 1 1> <1 1 0> 0.029 215.5
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.031 283.4
C (mp-66) <1 0 0> <0 1 0> 0.031 225.5
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.033 219.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.038 143.7
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.040 256.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.041 212.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.041 215.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.043 321.1
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.048 161.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.048 209.4
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.048 96.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.052 257.7
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.054 256.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.054 96.6
Ge (mp-32) <1 0 0> <0 1 1> 0.056 131.9
LiF (mp-1138) <1 0 0> <0 1 1> 0.056 131.9
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.058 131.9
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.059 131.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.059 233.5
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.061 225.5
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.063 289.9
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.064 219.8
GaP (mp-2490) <1 1 0> <1 0 0> 0.064 128.4
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.066 212.5
GaAs (mp-2534) <1 0 0> <0 1 1> 0.070 131.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.074 209.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.074 256.9
LaF3 (mp-905) <1 0 0> <0 1 1> 0.076 263.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.081 215.5
MgO (mp-1265) <1 1 0> <0 1 0> 0.084 289.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 3 57 0 0 0
3 8 2 0 0 0
57 2 109 0 0 0
0 0 0 -0 0 0
0 0 0 0 28 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
11.6 -3.1 -6 0 0 0
-3.1 123.6 -0.8 0 0 0
-6 -0.8 12.3 0 0 0
0 0 0 -3134.7 0 0
0 0 0 0 35.2 0
0 0 0 0 0 -5172.5
Shear Modulus GV
17 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
-138.16
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.09618 0.00000
0.00000 0.00000 0.00000 -0.00134 0.00000 0.00000
-0.72218 -0.07661 5.71508 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
5.71508 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
16
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O Cl W_pv
Final Energy/Atom
-5.6386 eV
Corrected Energy
-67.8969 eV
-67.8969 eV = -56.3857 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28510

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)