material

Li2WO4

ID:

mp-19260

DOI:

10.17188/1194145


Tags: Dilithium tungstate Dilithium tungstate - LT

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
Unknown
Formation Energy / Atom
-2.355 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
5.63 g/cm3

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

Decomposes To
Stable
Band Gap
3.968 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.010 239.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.011 179.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.018 241.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.024 123.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.025 123.6
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.028 216.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.034 179.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.035 298.9
InP (mp-20351) <1 0 0> <0 0 1> 0.038 179.4
ZnO (mp-2133) <1 1 0> <1 0 1> 0.040 272.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.042 278.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.047 180.7
LaF3 (mp-905) <0 0 1> <0 1 1> 0.049 316.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.049 30.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.053 154.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.054 216.2
C (mp-48) <1 1 1> <1 1 0> 0.055 301.2
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.056 258.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.057 154.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.059 92.7
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.062 216.2
C (mp-48) <0 0 1> <1 0 0> 0.064 278.0
Cu (mp-30) <1 1 0> <1 0 0> 0.065 92.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.066 92.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.067 278.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.068 123.6
Au (mp-81) <1 1 0> <1 0 0> 0.075 123.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.075 216.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.075 258.6
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.078 216.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.078 216.2
GaN (mp-804) <1 0 1> <1 0 1> 0.086 136.1
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.087 278.0
CsI (mp-614603) <1 1 0> <0 1 0> 0.088 258.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.090 216.2
Ag (mp-124) <1 1 0> <1 0 0> 0.093 123.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.096 136.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.098 298.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.099 247.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.100 154.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.103 30.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.104 120.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.109 278.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.109 180.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.110 239.1
GaN (mp-804) <1 0 0> <1 0 0> 0.115 185.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.116 216.2
KCl (mp-23193) <1 1 1> <1 0 0> 0.124 278.0
Ni (mp-23) <1 1 0> <1 0 0> 0.124 154.5
BN (mp-984) <1 1 0> <0 0 1> 0.124 239.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 34 18 0 4 0
34 135 50 0 5 0
18 50 153 0 -2 0
0 0 0 47 0 -3
4 5 -2 0 24 0
0 0 0 -3 0 5
Compliance Tensor Sij (10-12Pa-1)
8 -1.9 -0.4 0 -0.9 0
-1.9 8.9 -2.7 0 -1.6 0
-0.4 -2.7 7.5 0 1.1 0
0 0 0 21.8 0 12.6
-0.9 -1.6 1.1 0 42.7 0
0 0 0 12.6 0 211.6
Shear Modulus GV
36 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
6.52
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
63
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv O W_pv
Final Energy/Atom
-6.5492 eV
Corrected Energy
-106.0088 eV
-106.0088 eV = -91.6885 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
  • 1044
  • 14196

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)