material

Bi2WO8

ID:

mp-35397

DOI:

10.17188/1206990

Warnings: [?]
  1. Large change in volume during relaxation.

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
-1.430 eV

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

Energy Above Hull / Atom
0.177 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
7.56 g/cm3

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

Decomposes To
Bi2WO6 + O2
Band Gap
0.229 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

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]
LiF (mp-1138) <1 1 1> <1 0 1> 0.012 144.4
Mg (mp-153) <1 0 0> <1 -1 0> 0.012 150.3
BN (mp-984) <1 1 0> <1 -1 0> 0.014 300.5
TiO2 (mp-390) <1 1 1> <0 1 0> 0.016 217.0
CsI (mp-614603) <1 0 0> <0 1 1> 0.016 308.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.021 217.5
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.032 308.8
AlN (mp-661) <0 0 1> <0 0 1> 0.034 152.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.035 124.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.036 124.0
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.036 308.8
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.037 279.0
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.038 217.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.038 213.6
WSe2 (mp-1821) <1 1 1> <1 -1 0> 0.043 263.0
Ge (mp-32) <1 0 0> <1 -1 0> 0.045 300.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.046 217.0
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.046 279.0
C (mp-48) <1 1 0> <1 0 -1> 0.047 269.0
Cu (mp-30) <1 1 1> <1 0 1> 0.047 336.9
Ni (mp-23) <1 1 1> <0 0 1> 0.049 213.6
LiGaO2 (mp-5854) <0 1 0> <1 -1 0> 0.052 263.0
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.052 279.0
BaTiO3 (mp-5986) <1 0 1> <1 -1 0> 0.057 187.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.057 152.6
BN (mp-984) <1 0 0> <0 1 -1> 0.059 134.7
CdWO4 (mp-19387) <1 0 0> <1 -1 0> 0.065 187.8
YVO4 (mp-19133) <1 1 1> <0 1 -1> 0.067 168.4
GdScO3 (mp-5690) <0 0 1> <1 -1 0> 0.068 225.4
MoS2 (mp-1434) <1 1 1> <1 1 -1> 0.068 234.2
GaAs (mp-2534) <1 0 0> <1 -1 0> 0.068 300.5
TeO2 (mp-2125) <0 0 1> <1 -1 0> 0.069 225.4
BaF2 (mp-1029) <1 0 0> <0 1 -1> 0.069 235.7
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.069 279.0
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.071 217.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.073 213.6
SiC (mp-11714) <0 0 1> <0 1 0> 0.075 124.0
InP (mp-20351) <1 0 0> <0 0 1> 0.076 213.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.077 124.0
SiC (mp-8062) <1 1 1> <1 -1 0> 0.081 263.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.084 288.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.088 248.0
ZnSe (mp-1190) <1 0 0> <1 -1 0> 0.089 300.5
C (mp-48) <1 1 1> <1 0 -1> 0.090 269.0
YAlO3 (mp-3792) <0 1 0> <1 1 -1> 0.095 234.2
LaF3 (mp-905) <0 0 1> <0 1 -1> 0.095 134.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.096 186.0
Cu (mp-30) <1 0 0> <1 0 0> 0.097 155.3
LiF (mp-1138) <1 1 0> <1 -1 0> 0.104 187.8
TiO2 (mp-390) <1 0 1> <0 1 -1> 0.110 202.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 45 44 8 -11 -13
45 135 47 -1 -18 -18
44 47 104 4 -2 -5
8 -1 4 45 3 -1
-11 -18 -2 3 41 6
-13 -18 -5 -1 6 31
Compliance Tensor Sij (10-12Pa-1)
12.2 -2.1 -4 -2 1.9 2.7
-2.1 10.3 -3.6 0.9 3.1 3.9
-4 -3.6 12.9 -0.6 -1.7 -1.3
-2 0.9 -0.6 22.9 -2 0.5
1.9 3.1 -1.7 -2 26.8 -2.8
2.7 3.9 -1.3 0.5 -2.8 35.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V2Te2O9 (mp-649905) 0.6336 0.019 3
BaWO4 (mp-558601) 0.6458 0.011 3
H2W2O7 (mp-626664) 0.6508 0.233 3
Hg2W2O7 (mp-771222) 0.5269 0.042 3
Bi3(TeCl5)2 (mp-623135) 0.5106 0.008 3
TlVTeO5 (mp-639714) 0.5399 0.000 4
YCu3(WO4)6 (mvc-13588) 0.6957 0.157 4
RbMoIO6 (mp-568192) 0.5927 0.000 4
Hg3As8(S4Br3)2 (mp-555833) 0.7170 0.000 4
BaMgSbF7 (mvc-10357) 0.6909 0.061 4
TiF4 (mvc-13239) 0.6901 0.074 2
KMnH4Cl3O2 (mp-743617) 0.5967 0.000 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Bi O W_pv
Final Energy/Atom
-5.9997 eV
Corrected Energy
-75.9666 eV
-75.9666 eV = -65.9972 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 4.3510 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)