material

MgWO4

ID:

mp-609151

DOI:

10.17188/1277656


Tags: Magnesium 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
-2.545 eV

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

Energy Above Hull / Atom
0.027 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
5.90 g/cm3

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

Decomposes To
MgWO4
Band Gap
3.305 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

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]
GaN (mp-804) <0 0 1> <1 0 -1> 0.004 160.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.005 153.6
Ni (mp-23) <1 0 0> <0 0 1> 0.006 61.4
CdS (mp-672) <1 1 1> <1 1 0> 0.007 208.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.014 153.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.020 153.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.021 153.6
WS2 (mp-224) <0 0 1> <1 0 1> 0.021 52.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.021 52.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.022 61.4
GdScO3 (mp-5690) <1 0 1> <1 1 -1> 0.022 169.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.024 61.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.026 317.4
DyScO3 (mp-31120) <1 1 1> <1 1 -1> 0.030 211.8
Mg (mp-153) <0 0 1> <1 0 1> 0.033 52.9
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.035 289.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.036 153.6
TbScO3 (mp-31119) <1 1 1> <1 1 -1> 0.043 211.8
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.044 32.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.045 105.8
BN (mp-984) <0 0 1> <1 0 -1> 0.047 193.1
TiO2 (mp-390) <1 0 1> <0 1 0> 0.053 275.6
Ni (mp-23) <1 1 0> <0 1 0> 0.055 192.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.055 30.7
SiO2 (mp-6930) <1 1 0> <1 0 -1> 0.055 96.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.056 158.7
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.057 96.6
GaP (mp-2490) <1 1 0> <1 0 -1> 0.057 128.7
CaF2 (mp-2741) <1 1 0> <1 0 -1> 0.059 128.7
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.059 248.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.061 30.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.062 153.6
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.062 264.5
PbS (mp-21276) <1 1 0> <0 1 0> 0.064 303.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.064 122.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.074 30.7
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.074 193.1
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.074 220.4
BN (mp-984) <1 0 1> <1 0 -1> 0.074 160.9
GaTe (mp-542812) <1 0 0> <1 0 1> 0.080 317.4
TbScO3 (mp-31119) <1 0 1> <1 1 -1> 0.081 169.5
BaTiO3 (mp-5986) <1 0 1> <1 0 -1> 0.086 160.9
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.087 123.8
CsI (mp-614603) <1 1 1> <1 0 1> 0.092 105.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.093 276.5
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.101 52.9
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.104 123.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.107 52.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.108 291.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.110 30.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
146 89 90 0 -8 0
89 200 112 0 -1 0
90 112 193 0 -1 0
0 0 0 68 0 6
-8 -1 -1 0 44 0
0 0 0 6 0 44
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.9 -3.3 0 1.9 0
-2.9 8.2 -3.4 0 -0.5 0
-3.3 -3.4 8.6 0 -0.4 0
0 0 0 14.8 0 -1.9
1.9 -0.5 -0.4 0 23.1 0
0 0 0 -1.9 0 22.8
Shear Modulus GV
48 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
26
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Mg_pv W_pv O
Final Energy/Atom
-7.0675 eV
Corrected Energy
-99.1300 eV
-99.1300 eV = -84.8097 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 36310

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)