material

NiWO4

ID:

mp-21179


Tags: Nickel 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
AFM
Formation Energy / Atom
-1.833 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
7.55 g/cm3

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

Decomposes To
Stable
Band Gap
3.029 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 15852 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No 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]
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.004 257.8
ZnO (mp-2133) <1 0 1> <0 1 1> 0.007 177.9
LaF3 (mp-905) <1 1 0> <1 1 0> 0.012 185.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.013 133.8
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.014 257.8
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.016 276.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 133.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 133.8
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.020 229.7
AlN (mp-661) <1 0 1> <0 0 1> 0.023 53.5
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.025 86.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.025 115.1
Al (mp-134) <1 1 0> <1 0 0> 0.028 115.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.030 214.1
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.036 70.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.037 158.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.038 214.1
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.045 115.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.049 111.4
AlN (mp-661) <1 0 0> <0 1 0> 0.053 46.9
C (mp-48) <1 1 0> <1 0 0> 0.054 201.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.055 115.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.055 115.1
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.057 111.4
C (mp-48) <1 1 1> <1 0 1> 0.057 237.0
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.058 304.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.059 276.6
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.060 257.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.061 142.3
Mg (mp-153) <1 1 0> <1 1 1> 0.063 229.7
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.065 86.4
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.066 275.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.067 133.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.075 158.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.080 158.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.082 80.3
BN (mp-984) <1 0 0> <0 1 0> 0.085 117.2
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.086 214.1
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.087 304.7
Ge (mp-32) <1 0 0> <0 0 1> 0.087 133.8
GaTe (mp-542812) <0 0 1> <1 1 1> 0.087 229.7
InSb (mp-20012) <1 1 0> <0 1 0> 0.088 187.5
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.090 297.0
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.091 328.2
Mg (mp-153) <0 0 1> <1 0 0> 0.096 115.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.097 187.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.101 187.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.103 259.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.103 86.4
SiC (mp-11714) <1 0 0> <0 1 0> 0.109 93.8
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.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.61 0.00 -0.20
0.00 5.00 0.00
-0.20 0.00 4.90
Dielectric Tensor εij (total)
19.70 0.00 -1.54
0.00 12.97 0.00
-1.54 0.00 12.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.17
Polycrystalline dielectric constant εpoly
(total)
15.00
Refractive Index n
2.27
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoWO4 (mp-558395) 0.1081 0.000 3
MgWO4 (mp-18875) 0.1642 0.000 3
NiMoO4 (mp-19019) 0.1752 0.010 3
CoWO4 (mp-19092) 0.0673 0.000 3
VCr2O6 (mp-773509) 0.1712 0.048 3
LiFe7(O3F5)2 (mp-777195) 0.2535 0.108 4
AlMo(WO4)2 (mvc-685) 0.2136 0.092 4
YMo(WO4)2 (mvc-742) 0.2354 0.013 4
AlSn(WO4)2 (mvc-732) 0.2518 0.093 4
AlFe(WO4)2 (mvc-836) 0.2540 0.069 4
TiO2 (mp-775938) 0.3273 0.039 2
ZnF2 (mp-7709) 0.3230 0.006 2
SiO2 (mp-10948) 0.3388 0.254 2
GeO2 (mp-10913) 0.3146 0.041 2
SnO2 (mp-12978) 0.3263 0.018 2
Li4ZrNb(TeO6)2 (mp-756177) 0.7486 0.058 5
SrLaMnRuO6 (mp-39239) 0.7375 0.094 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
700 eV
# of K-points
None
U Values
Ni: 6.2 eV
W: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv W_pv O
Final Energy/Atom
-6.7006 eV
Corrected Energy
-99.0557 eV
-99.0557 eV = -80.4073 eV (uncorrected energy) - 13.0300 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16685
  • 15852
Submitted by
User remarks:
  • Nickel tungstate

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)