material

Ba3WO6

ID:

mp-25172

DOI:

10.17188/1200547


Tags: High pressure experimental phase Tribarium 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
Non-magnetic
Formation Energy / Atom
-2.811 eV

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

Energy Above Hull / Atom
0.055 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
6.32 g/cm3

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

Decomposes To
Ba2WO5 + BaO
Band Gap
2.980 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 140.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 161.7
Mg (mp-153) <0 0 1> <1 1 1> 0.005 140.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.017 80.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.043 228.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.051 161.7
Al (mp-134) <1 0 0> <1 0 0> 0.056 80.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.062 80.8
Ni (mp-23) <1 0 0> <1 0 0> 0.077 161.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.083 114.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.098 80.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.178 242.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.272 161.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.313 114.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.319 242.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.323 114.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.354 161.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.367 140.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.380 80.8
GaTe (mp-542812) <0 0 1> <1 1 0> 0.412 228.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.412 161.7
Ge (mp-32) <1 0 0> <1 0 0> 0.510 161.7
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.675 228.7
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.812 242.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.843 228.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.985 114.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 1.042 114.3
PbSe (mp-2201) <1 0 0> <1 0 0> 1.158 80.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 1.179 161.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 40 40 0 0 0
40 206 40 0 0 0
40 40 206 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.8 -0.8 0 0 0
-0.8 5.2 -0.8 0 0 0
-0.8 -0.8 5.2 0 0 0
0 0 0 103.4 0 0
0 0 0 0 103.4 0
0 0 0 0 0 103.4
Shear Modulus GV
39 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
8.08
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2PbClF6 (mp-989549) 0.0766 0.000 4
KRb2VF6 (mp-557411) 0.0836 0.000 4
Cs2KVF6 (mp-558895) 0.0531 0.000 4
KRb2CrF6 (mp-556264) 0.1097 0.000 4
KRb2FeF6 (mp-561067) 0.1094 0.000 4
La2O3 (mp-33032) 0.4807 0.900 2
Fe4N (mp-535) 0.4807 0.018 2
Mn4N (mp-637576) 0.4507 1.986 2
Ni4N (mp-20839) 0.4807 2.017 2
Ca3N2 (mp-1013524) 0.4807 0.511 2
Li6Br3N (mp-27508) 0.1353 0.064 3
K3ReH6 (mp-690789) 0.2004 0.183 3
TiTl3F6 (mp-15635) 0.1623 0.097 3
TbCs3F6 (mp-696965) 0.1103 0.000 3
Cs3CeF6 (mp-632715) 0.1532 0.000 3
K2NaNb(OF2)2 (mp-684816) 0.3784 0.087 5
K3Ba2Pr2(BiO5)3 (mp-686204) 0.3746 0.045 5
Ba20Y10Cu(Ru3O20)3 (mp-686442) 0.3602 0.003 5
BaLiLaTeO6 (mp-40189) 0.3858 0.006 5
BaSrLaBiO6 (mp-40802) 0.3492 0.289 5
Ba3LaZnReWO12 (mp-705508) 0.6933 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 Ba_sv W_pv
Final Energy/Atom
-6.7893 eV
Corrected Energy
-76.4581 eV
-76.4581 eV = -67.8933 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76437
Submitted by
User remarks:
  • High pressure experimental phase
  • Tribarium 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)