material

ZnWO4

ID:

mp-18918

DOI:

10.17188/1193655


Tags: Zinc tungstate High pressure experimental phase Sanmartinite

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
NM
Formation Energy / Atom
-2.051 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
7.44 g/cm3

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

Decomposes To
Stable
Band Gap
3.221 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 22348 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
InAs (mp-20305) <1 1 1> <1 0 0> 0.014 263.5
BN (mp-984) <0 0 1> <1 0 0> 0.014 87.8
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.020 302.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.020 263.5
GaN (mp-804) <0 0 1> <1 0 0> 0.023 117.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.028 87.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.028 87.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.032 189.0
C (mp-66) <1 1 1> <1 0 0> 0.037 87.8
Ni (mp-23) <1 0 0> <1 0 1> 0.048 122.0
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.049 87.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.055 234.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.055 117.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.066 204.9
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.067 215.2
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.068 235.8
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.070 215.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.071 243.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.071 113.4
Si (mp-149) <1 1 1> <1 0 0> 0.072 204.9
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.074 162.6
GaN (mp-804) <1 1 0> <1 1 1> 0.076 235.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.077 87.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.078 137.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.084 137.7
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.101 72.9
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.104 117.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.105 146.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.113 117.1
Ag (mp-124) <1 1 0> <1 0 1> 0.120 122.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.124 247.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.124 189.0
CdS (mp-672) <1 0 1> <0 0 1> 0.127 192.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.127 192.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.130 151.2
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.130 283.0
MgO (mp-1265) <1 1 1> <1 1 0> 0.132 340.2
CdSe (mp-2691) <1 1 1> <1 0 0> 0.132 263.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.134 325.2
AlN (mp-661) <1 1 0> <1 1 0> 0.142 189.0
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.148 113.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.151 137.7
Au (mp-81) <1 1 0> <1 0 1> 0.154 122.0
Al (mp-134) <1 1 1> <1 0 1> 0.154 284.6
Al (mp-134) <1 0 0> <0 1 1> 0.158 182.4
GaP (mp-2490) <1 1 0> <0 1 1> 0.162 255.3
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.165 119.6
Cu (mp-30) <1 1 0> <1 0 0> 0.166 146.4
BN (mp-984) <1 1 1> <0 1 0> 0.169 239.1
Al (mp-134) <1 1 0> <1 0 0> 0.171 117.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
267 108 107 0 -9 0
108 198 100 0 -16 0
107 100 209 0 -13 0
0 0 0 32 0 -6
-9 -16 -13 0 62 0
0 0 0 -6 0 70
Compliance Tensor Sij (10-12Pa-1)
5.2 -2 -1.7 0 -0.1 0
-2 7.5 -2.5 0 1.1 0
-1.7 -2.5 6.9 0 0.6 0
0 0 0 31.9 0 2.7
-0.1 1.1 0.6 0 16.6 0
0 0 0 2.7 0 14.5
Shear Modulus GV
57 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.57 0.00 -0.19
0.00 4.92 0.00
-0.19 0.00 4.91
Dielectric Tensor εij (total)
22.11 0.00 -0.64
0.00 17.40 0.00
-0.64 0.00 18.72
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.13
Polycrystalline dielectric constant εpoly
(total)
19.41
Refractive Index n
2.27
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbInO4 (mp-9595) 0.1277 0.000 3
TaInO4 (mp-8979) 0.1224 0.000 3
ScTaO4 (mp-558781) 0.1497 0.000 3
MgWO4 (mp-18875) 0.1235 0.000 3
MnWO4 (mp-19407) 0.1236 0.000 3
LiV3O5F3 (mp-764776) 0.3015 0.047 4
InCu(MoO4)2 (mp-618075) 0.2737 0.037 4
YV(WO4)2 (mvc-706) 0.3127 0.021 4
YMo(WO4)2 (mvc-742) 0.3143 0.054 4
YCr(WO4)2 (mvc-807) 0.3140 0.059 4
VO2 (mp-1094031) 0.3953 0.018 2
MgH2 (mp-23711) 0.3546 0.001 2
PbO2 (mp-20633) 0.3721 0.006 2
SnO2 (mp-12978) 0.3768 0.018 2
TiO2 (mp-1439) 0.2841 0.032 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Uniformly loaded SnO2/ZnWO4 coreshell nanorods were synthesized by a two-step method. First, ZnWO4 nanorods were prepared by a hydrothermal route.31 ZnCl2 (5mmol) and Na2WO42H2O (5mmol) were each [...]
In this study, the solid-state sintering method was used to synthesize the phosphors. For the preparation of ZnWO4 phosphor, ZnO powder (99.999%), used as the source material, was mixed with WO3 (99.9 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZnWO4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Zn W_pv O
Final Energy/Atom
-6.5258 eV
Corrected Energy
-92.6296 eV
-92.6296 eV = -78.3093 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84540
  • 186161
  • 166210
  • 166212
  • 156483
  • 162235
  • 162681
  • 166215
  • 166214
  • 186162
  • 166211
  • 156482
  • 166213
  • 162682
  • 162683
  • 166216
  • 162234
  • 166208
  • 166209
  • 162680
  • 162236
  • 22348
  • 162679
  • 87933
  • 162678
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User remarks:
  • Zinc tungstate
  • Sanmartinite

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)