material

CdWO4
ID:

mp-19387
DOI:

10.17188/1194394

Tags: High pressure experimental phase Cadmium wolframate Cadmium tungstate(VI) Cadmium tungstate

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
-1.991 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
7.53 g/cm3

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

Decomposes To
Stable
Band Gap
3.244 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 28289 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
PbS (mp-21276) <1 1 0> <0 0 1> 0.001 153.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.005 177.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.006 125.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.007 125.1
C (mp-48) <0 0 1> <1 0 1> 0.010 222.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.012 275.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.019 214.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.027 275.5
Cu (mp-30) <1 1 0> <0 0 1> 0.027 91.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.035 218.9
InP (mp-20351) <1 0 0> <1 0 1> 0.037 177.8
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.040 125.1
C (mp-66) <1 0 0> <0 0 1> 0.041 153.0
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.043 222.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.044 275.5
MgO (mp-1265) <1 1 1> <1 0 1> 0.048 311.1
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.054 323.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.057 281.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.061 218.9
AlN (mp-661) <1 0 0> <0 1 1> 0.063 202.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.073 91.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.075 275.5
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.077 214.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.083 218.9
GaAs (mp-2534) <1 1 0> <0 1 1> 0.084 323.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.086 275.5
TiO2 (mp-390) <1 1 0> <1 0 1> 0.089 311.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.091 218.9
Al (mp-134) <1 1 1> <0 0 1> 0.093 367.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.093 275.5
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.096 281.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.104 367.3
BN (mp-984) <0 0 1> <0 0 1> 0.107 153.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.113 156.3
Te2W (mp-22693) <0 0 1> <0 1 1> 0.113 202.4
SiC (mp-7631) <1 0 1> <0 1 0> 0.118 238.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.121 275.5
CdS (mp-672) <1 0 0> <0 1 1> 0.126 202.4
AlN (mp-661) <1 1 0> <0 0 1> 0.127 244.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.129 250.1
C (mp-66) <1 1 0> <0 0 1> 0.132 91.8
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.133 323.8
InP (mp-20351) <1 1 0> <0 0 1> 0.138 153.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.139 214.3
Cu (mp-30) <1 1 1> <0 0 1> 0.140 91.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.144 214.3
CsI (mp-614603) <1 1 0> <0 1 0> 0.147 264.8
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.150 238.3
Ge (mp-32) <1 1 0> <0 1 1> 0.150 323.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.151 275.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
218 83 99 0 -14 0
83 147 89 0 5 0
99 89 175 0 -7 0
0 0 0 24 0 8
-14 5 -7 0 52 0
0 0 0 8 0 55
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.3 -2.6 0 1.6 0
-2.3 10.8 -4.3 0 -2.2 0
-2.6 -4.3 9.4 0 1 0
0 0 0 43 0 -5.9
1.6 -2.2 1 0 20.2 0
0 0 0 -5.9 0 19.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.11 0.00 -0.16
0.00 4.62 0.00
-0.16 0.00 4.75
Dielectric Tensor εij (total)
17.37 0.00 -1.00
0.00 13.61 0.00
-1.00 0.00 14.42
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.83
Polycrystalline dielectric constant εpoly
(total)
15.14
Refractive Index n
2.20
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbInO4 (mp-9595) 0.2432 0.000 3
GeWO4 (mp-770578) 0.1100 0.160 3
LuTaO4 (mp-5489) 0.2496 0.000 3
MnWO4 (mp-19407) 0.2280 0.000 3
MnMoO4 (mp-19455) 0.1963 0.004 3
InAg(WO4)2 (mp-614383) 0.3685 0.018 4
InCu(MoO4)2 (mp-618075) 0.2009 0.037 4
NaIn(WO4)2 (mp-25649) 0.3076 0.000 4
YMn(WO4)2 (mvc-703) 0.3977 0.018 4
YAg(WO4)2 (mvc-653) 0.2630 0.009 4
NbO2 (mp-821) 0.4687 0.003 2
PbO2 (mp-20633) 0.5072 0.006 2
NbO2 (mp-557057) 0.4799 0.000 2
TaO2 (mp-510) 0.5082 0.060 2
TiO2 (mp-1439) 0.4166 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

10.1007/s10853-006-0677-4
In this study, reverse micelle system is used to prepare ZnWO4 and CdWO4 nanoparticles, consisting of Tween-80 as a surfactant, n-pentanol as a cosurfactant, hexamethylene as continuous oil phase, and [...]
10.1016/j.apsusc.2006.03.084
The present study represented the first known attempt to prepare tungstate composite nanofilms, in which collodion was used as a dispersant and film-forming agent to make sure the film have a good qua [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CdWO4.

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: Cd W_pv O
Final Energy/Atom
-6.4065 eV
Corrected Energy
-91.2501 eV
Uncorrected energy = -76.8781 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV Corrected energy = -91.2501 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 252029
  • 67912
  • 67915
  • 28289
  • 166032
  • 248753
  • 67913
  • 186159
  • 67914
  • 200806
  • 84454
  • 186160
  • 87937
  • 67911
  • 82850
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User remarks:
  • Cadmium tungstate(VI)

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)