material

CuWO4

ID:

mp-510632

DOI:

10.17188/1263038


Tags: High pressure experimental phase Scheelite (Cu-exchanged) Copper tungstate

Material Details

Final Magnetic Moment
2.001 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
-1.700 eV

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

Energy Above Hull / Atom
0.073 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
7.29 g/cm3

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

Decomposes To
WO3 + CuO
Band Gap
0.002 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 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic
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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.005 310.8
WSe2 (mp-1821) <1 0 1> <0 1 -1> 0.008 152.8
GaN (mp-804) <1 1 1> <1 0 -1> 0.008 122.4
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.011 163.2
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.012 228.5
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.013 228.5
ZnO (mp-2133) <1 1 0> <0 1 1> 0.013 181.4
GdScO3 (mp-5690) <0 0 1> <0 1 -1> 0.014 190.9
BN (mp-984) <0 0 1> <1 1 0> 0.017 119.7
TbScO3 (mp-31119) <0 0 1> <0 1 -1> 0.021 190.9
Ga2O3 (mp-886) <1 0 1> <0 1 -1> 0.025 229.1
BN (mp-984) <1 0 1> <0 1 1> 0.026 181.4
ZrO2 (mp-2858) <0 1 0> <1 1 -1> 0.034 197.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.035 263.0
Mg (mp-153) <1 0 1> <1 -1 -1> 0.038 150.8
CdS (mp-672) <1 0 1> <1 0 -1> 0.046 163.2
LiF (mp-1138) <1 0 0> <0 1 1> 0.047 217.7
TeO2 (mp-2125) <1 1 0> <1 -1 0> 0.052 299.3
ZrO2 (mp-2858) <1 0 0> <1 -1 -1> 0.054 201.0
ZnO (mp-2133) <0 0 1> <1 -1 0> 0.056 85.5
InSb (mp-20012) <1 0 0> <0 1 -1> 0.057 267.3
TeO2 (mp-2125) <0 0 1> <0 1 -1> 0.057 190.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.063 71.2
DyScO3 (mp-31120) <0 0 1> <0 1 -1> 0.065 190.9
CdTe (mp-406) <1 0 0> <0 1 -1> 0.065 267.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.066 179.5
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.067 217.7
Al (mp-134) <1 1 1> <1 0 1> 0.071 142.5
Mg (mp-153) <1 1 1> <1 0 -1> 0.076 122.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.078 263.0
CdWO4 (mp-19387) <1 0 0> <0 1 -1> 0.080 190.9
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.082 314.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.083 106.9
SiC (mp-11714) <1 0 1> <1 1 1> 0.086 130.6
Ni (mp-23) <1 1 1> <0 0 1> 0.087 191.3
MgO (mp-1265) <1 0 0> <1 -1 0> 0.090 128.3
InAs (mp-20305) <1 1 1> <0 1 1> 0.091 326.5
CdS (mp-672) <1 0 0> <0 0 1> 0.093 143.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.093 149.6
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.095 167.4
ZrO2 (mp-2858) <1 0 -1> <1 -1 0> 0.096 256.5
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.097 217.7
MoSe2 (mp-1634) <0 0 1> <1 -1 0> 0.102 85.5
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.102 239.1
WSe2 (mp-1821) <0 0 1> <1 -1 0> 0.102 85.5
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.104 142.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.105 279.3
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.107 326.5
Ge (mp-32) <1 1 0> <1 0 1> 0.112 142.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.114 167.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 91 82 13 -46 23
91 273 90 48 -21 26
82 90 151 35 -50 9
13 48 35 62 -0 -4
-46 -21 -50 -0 45 -1
23 26 9 -4 -1 68
Compliance Tensor Sij (10-12Pa-1)
12.4 -2.6 -2.1 0.5 9.2 -2.8
-2.6 5.6 -2.1 -2.7 -2.4 -1.2
-2.1 -2.1 15.2 -6.6 13.7 -0.8
0.5 -2.7 -6.6 21.9 -7.9 2.9
9.2 -2.4 13.7 -7.9 45.9 -4.1
-2.8 -1.2 -0.8 2.9 -4.1 16.4
Shear Modulus GV
56 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
4.09
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlV(WO4)2 (mvc-603) 0.6051 0.166 4
YTe(WO4)2 (mvc-875) 0.5338 0.138 4
Ca2Ta2CrO8 (mvc-2725) 0.5672 0.081 4
InAg(WO4)2 (mp-614383) 0.6399 0.018 4
LiV2O5F (mp-766776) 0.5446 0.049 4
CrF2 (mp-554340) 0.6816 0.000 2
CuF2 (mp-1229) 0.7079 0.000 2
Ta2O5 (mp-10390) 0.7116 0.008 2
AgF2 (mp-7715) 0.6731 0.000 2
WN2 (mp-776321) 0.6766 0.114 2
BaSrI4 (mp-754388) 0.5657 0.092 3
Re2SbO6 (mp-15910) 0.5515 0.000 3
Nb2CuO6 (mp-4643) 0.5032 0.050 3
Nb2SbO6 (mp-755840) 0.5342 0.065 3
CuMoO4 (mp-565771) 0.3510 0.037 3
LaTaZnCrO6 (mvc-9887) 0.6015 0.144 5
CaCo2Te3(ClO4)2 (mp-646538) 0.7357 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: O Cu_pv W_pv
Final Energy/Atom
-6.6406 eV
Corrected Energy
-94.0072 eV
-94.0072 eV = -79.6869 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84558
  • 182750
  • 163954
  • 69759
  • 182753
  • 16009
  • 24339
  • 4189
  • 182752
Submitted by
User remarks:
  • High pressure experimental phase
  • Scheelite (Cu-exchanged)
  • Copper 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)