material

NaWO3

ID:

mp-19328

DOI:

10.17188/1194248


Tags: High pressure experimental phase Sodium tungstate(V)

Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.116 eV

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

Energy Above Hull / Atom
0.052 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
6.77 g/cm3

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

Decomposes To
Na2WO4 + WO2
Band Gap
0.345 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
InP (mp-20351) <1 1 0> <1 1 0> 0.002 200.4
InP (mp-20351) <1 0 0> <1 0 0> 0.002 141.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 157.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.007 78.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.010 245.0
CdS (mp-672) <1 1 0> <1 1 0> 0.024 200.4
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.049 327.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.058 267.7
C (mp-66) <1 1 0> <1 1 0> 0.059 200.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.060 63.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.064 189.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.072 245.0
CdS (mp-672) <1 0 0> <1 1 0> 0.074 200.4
AlN (mp-661) <0 0 1> <1 1 1> 0.080 109.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.095 190.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.106 63.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.110 109.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.113 44.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.121 66.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.121 109.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.137 63.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.140 54.6
C (mp-48) <0 0 1> <1 1 1> 0.174 109.1
GaN (mp-804) <0 0 1> <1 1 1> 0.175 27.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.176 155.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.184 236.2
Te2W (mp-22693) <0 1 0> <1 1 0> 0.186 267.3
C (mp-66) <1 0 0> <1 0 0> 0.189 63.0
Cu (mp-30) <1 1 0> <1 1 0> 0.189 200.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.213 289.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.216 78.7
CdS (mp-672) <0 0 1> <1 1 1> 0.230 109.1
BN (mp-984) <1 0 1> <1 1 0> 0.232 178.2
WS2 (mp-224) <1 1 1> <1 0 0> 0.232 78.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.234 31.5
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.241 356.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.245 200.4
GaN (mp-804) <1 1 0> <1 1 0> 0.253 89.1
Au (mp-81) <1 1 0> <1 1 0> 0.270 200.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.270 15.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.272 141.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.286 200.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.289 133.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.291 78.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.294 283.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.300 190.9
Mg (mp-153) <0 0 1> <1 0 0> 0.300 78.7
Au (mp-81) <1 0 0> <1 0 0> 0.301 141.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.306 89.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.307 133.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
386 94 94 0 0 -0
94 386 94 -0 0 0
94 94 386 0 -0 0
0 -0 0 49 0 0
0 0 -0 0 49 0
-0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.6 0 0 0
-0.6 2.9 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 20.4 0 0
0 0 0 0 20.4 0
0 0 0 0 0 20.4
Shear Modulus GV
88 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
1.58
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Ge2O3 (mp-982048) 0.0000 0.382 2
Ca3Sb2 (mp-1013546) 0.0000 0.379 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
Ba3As2 (mp-1013560) 0.0000 0.412 2
RbTmO3 (mp-981550) 0.0000 0.232 3
VIrO3 (mp-972116) 0.0000 1.228 3
MgPbO3 (mp-976722) 0.0000 0.556 3
PrCrO3 (mp-19353) 0.0000 0.040 3
NdMgO3 (mp-975521) 0.0000 0.270 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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: O Na_pv W_pv
Final Energy/Atom
-6.6380 eV
Corrected Energy
-39.6476 eV
-39.6476 eV = -33.1898 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28343
  • 29141
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium tungstate(V)

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)