material

Bi2WO6
ID:

mp-23480
Tags: Bismuth tungstate Dibismuth tungstate Perovskite Russellite

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
-1.958 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
8.95 g/cm3

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

Decomposes To
Stable
Band Gap
1.922 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
Pca21 [29]
Hall
P 2c 2ac
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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.

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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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-48) <1 1 0> <1 1 0> 0.002 133.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.010 30.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.011 272.9
Si (mp-149) <1 1 0> <0 0 1> 0.012 212.3
AlN (mp-661) <1 0 1> <1 1 0> 0.013 266.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.014 212.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.015 30.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.034 212.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.039 151.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.044 93.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.044 212.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.048 151.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.049 60.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.051 151.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.053 93.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.054 212.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.058 91.0
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.059 197.3
C (mp-48) <1 0 0> <1 1 0> 0.059 133.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.063 333.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.073 266.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.074 151.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.075 212.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.075 212.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.078 151.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.078 212.3
GaN (mp-804) <1 0 0> <0 0 1> 0.080 272.9
Si (mp-149) <1 0 0> <0 0 1> 0.085 30.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.085 333.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.088 333.6
Mg (mp-153) <0 0 1> <0 0 1> 0.089 212.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.091 30.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.094 133.2
CdS (mp-672) <1 0 1> <0 0 1> 0.097 363.9
Ni (mp-23) <1 0 0> <0 0 1> 0.103 60.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.107 242.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.110 151.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.111 242.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.113 303.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.121 242.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.147 121.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.154 212.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.156 151.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.158 60.7
BN (mp-984) <1 1 0> <1 1 0> 0.168 133.2
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.169 93.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.177 363.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.177 93.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.179 30.3
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.188 296.0
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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaVF4 (mp-559187) 0.5507 0.062 3
SmTaO4 (mp-768230) 0.4761 0.058 3
Bi2WO6 (mp-25177) 0.1958 0.000 3
LaTaO4 (mp-3998) 0.4653 0.009 3
Bi2W2O9 (mp-505612) 0.2877 0.000 3
La2Nb2N2O5 (mp-775929) 0.5777 0.055 4
SrNb2Bi2O9 (mp-23614) 0.5767 0.000 4
SrSm2Nb2O9 (mp-510544) 0.5737 0.066 4
SrTa2Bi2O9 (mp-23089) 0.5746 0.000 4
LaCrNiO6 (mvc-10039) 0.5850 0.279 4
Bi3O5 (mp-753707) 0.7035 0.059 2
UO3 (mp-616580) 0.7019 0.134 2
NaLaMgTeO6 (mp-9239) 0.7388 0.000 5
Hg12SbBr(ClO3)2 (mp-642625) 0.7175 0.032 5
TiNb2Zn(PbO3)4 (mp-684723) 0.7045 0.053 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/smll.200700043
The effects of the surfactant on the structure and morphology of Bi2WO6 were studied. A typical surfactant, triblock poly(ethylene oxide)-block-poly(propylene oxide)-block-poly(ethylene oxide) copolym [...]
10.1002/zaac.200900187
In a typical procedure, Bi(NO3)35H2O (97mg, 0.2mmol) and K2WO4 (33mg, 0.1mmol) were placed into acetic acid (20 vol.-%, 10mL) at room temperature and stirred magnetically for 20min to disperse [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Bi2WO6.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Bi W_pv O
Final Energy/Atom
-6.6083 eV
Corrected Energy
-272.1392 eV
Uncorrected energy = -237.8992 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV Corrected energy = -272.1392 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 415669
  • 67647
  • 66579
Submitted by
User remarks:
  • Bismuth tungstate
  • Perovskite

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)