material

Zn2MoWO6
ID:

mvc-6039
DOI:

10.17188/1321858

Material Details

Final Magnetic Moment
-2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.852 eV

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

Energy Above Hull / Atom
0.122 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
7.17 g/cm3

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

Decomposes To
ZnO + MoO2 + WO2
Band Gap
1.630 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material

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.

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 149.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 205.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 73.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 248.4
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 123.2
AlN (mp-661) <0 0 1> <0 1 1> 143.5
AlN (mp-661) <1 0 0> <0 1 0> 179.2
AlN (mp-661) <1 0 1> <1 0 -1> 122.4
AlN (mp-661) <1 1 0> <1 0 1> 82.1
AlN (mp-661) <1 1 1> <0 1 1> 143.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 147.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 41.0
CeO2 (mp-20194) <1 1 1> <1 0 1> 205.2
GaN (mp-804) <0 0 1> <0 1 0> 89.6
GaN (mp-804) <1 0 1> <1 1 1> 195.3
GaAs (mp-2534) <1 0 0> <1 0 0> 291.7
GaAs (mp-2534) <1 1 0> <0 1 0> 89.6
GaAs (mp-2534) <1 1 1> <0 0 1> 172.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 239.0
BaF2 (mp-1029) <1 0 0> <1 1 1> 325.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 164.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 29.9
DyScO3 (mp-31120) <0 1 0> <1 -1 -1> 41.8
DyScO3 (mp-31120) <1 0 0> <0 1 0> 89.6
GaN (mp-804) <1 0 0> <1 0 0> 53.0
GaN (mp-804) <1 1 0> <0 1 0> 29.9
GaN (mp-804) <1 1 1> <0 1 -1> 186.7
InAs (mp-20305) <1 1 0> <1 0 1> 164.2
InAs (mp-20305) <1 1 1> <1 0 1> 328.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 172.5
SiO2 (mp-6930) <0 0 1> <1 0 1> 328.4
SiO2 (mp-6930) <1 0 1> <0 0 1> 172.5
SiO2 (mp-6930) <1 1 0> <0 1 0> 149.4
SiO2 (mp-6930) <1 1 1> <1 1 1> 260.4
KCl (mp-23193) <1 0 0> <0 0 1> 123.2
KCl (mp-23193) <1 1 0> <0 1 1> 287.0
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 275.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 53.0
DyScO3 (mp-31120) <1 0 1> <0 1 0> 268.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 123.1
CdS (mp-672) <0 0 1> <0 1 -1> 240.1
CdS (mp-672) <1 0 0> <0 0 1> 246.4
CdS (mp-672) <1 0 1> <1 1 -1> 131.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 212.1
LiF (mp-1138) <1 0 0> <1 -1 0> 188.3
LiF (mp-1138) <1 1 0> <0 1 0> 89.6
LiF (mp-1138) <1 1 1> <0 1 -1> 293.4
InAs (mp-20305) <1 0 0> <1 0 -1> 336.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 291.7
ZnSe (mp-1190) <1 1 0> <0 1 0> 89.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4Sb(TeO4)3 (mp-753363) 0.1961 0.097 4
Li4Nb(TeO4)3 (mp-759998) 0.2853 0.086 4
Li2ZrTeO6 (mp-6782) 0.2741 0.012 4
Li2CrWO6 (mp-774149) 0.2496 0.073 4
Li2MnWO6 (mp-776740) 0.2431 0.057 4
Pb3O4 (mp-21452) 0.4961 0.000 2
Pb3O4 (mp-22633) 0.4930 0.000 2
V3O5 (mp-542441) 0.4747 0.028 2
CrTe3 (mp-540922) 0.5157 0.013 2
Pb2O3 (mp-20078) 0.3442 0.009 2
ZnSiO3 (mp-1020623) 0.4197 0.148 3
CuAsO3 (mp-776320) 0.4084 0.082 3
Li2FeF5 (mp-776886) 0.4010 0.041 3
Li3MnF6 (mp-779169) 0.3910 0.037 3
LiReO3 (mp-8189) 0.3384 0.077 3
Li4MnSn(WO6)2 (mp-775961) 0.2402 0.055 5
Li4MnCr(WO6)2 (mp-761370) 0.2675 0.068 5
Li4Mn2TeWO12 (mp-768044) 0.2596 0.059 5
Li4Cr2TeWO12 (mp-775566) 0.2527 0.080 5
Li4ZrNb(TeO6)2 (mp-756177) 0.2021 0.058 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mo: 4.38 eV
W: 6.2 eV
Pseudopotentials
VASP PAW: Zn Mo_pv W_pv O
Final Energy/Atom
-6.2399 eV
Corrected Energy
-74.4944 eV
-74.4944 eV = -62.3987 eV (uncorrected energy) - 7.8820 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)