material

MgWO4

ID:

mp-18875

DOI:

10.17188/1193579


Tags: High pressure experimental phase Magnesium tungstate Huanzalaite

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
-2.570 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
6.57 g/cm3

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

Decomposes To
Stable
Band Gap
3.677 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 ↑ ↓

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]
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.003 87.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.012 232.1
GaN (mp-804) <1 1 0> <1 1 1> 0.015 234.0
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.015 87.0
C (mp-66) <1 1 0> <1 0 0> 0.021 145.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.025 245.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.027 190.9
Al (mp-134) <1 1 0> <1 0 0> 0.034 116.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.047 87.0
C (mp-48) <1 0 1> <0 0 1> 0.048 300.0
GaN (mp-804) <0 0 1> <1 0 0> 0.049 116.0
BN (mp-984) <0 0 1> <1 0 0> 0.054 87.0
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.056 116.0
Mg (mp-153) <1 1 0> <1 1 1> 0.064 234.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.068 116.0
Al (mp-134) <1 0 0> <0 1 1> 0.071 181.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.072 188.0
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.074 253.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.080 136.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.093 167.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.094 188.0
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.095 280.8
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.097 253.9
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.099 112.8
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.100 215.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.101 116.0
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.103 215.3
ZnO (mp-2133) <1 1 0> <1 0 1> 0.104 120.7
LiTaO3 (mp-3666) <1 1 1> <0 1 1> 0.117 253.9
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.118 160.9
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.128 181.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.128 136.4
LaF3 (mp-905) <1 1 0> <1 1 0> 0.142 188.0
InAs (mp-20305) <1 1 1> <1 0 0> 0.145 261.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.147 116.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.148 116.0
C (mp-48) <1 1 0> <1 0 0> 0.149 203.1
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.149 119.6
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.151 72.6
SiC (mp-11714) <1 0 0> <0 1 1> 0.151 253.9
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.158 150.4
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.162 261.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.166 120.7
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.179 321.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.180 87.0
GaN (mp-804) <1 0 0> <0 0 1> 0.180 218.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.182 116.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.190 190.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.191 263.1
BN (mp-984) <1 1 1> <0 1 0> 0.192 239.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 86 91 0 -22 0
86 218 94 0 -1 0
91 94 205 0 -11 0
0 0 0 56 0 7
-22 -1 -11 0 81 0
0 0 0 7 0 80
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.2 -1.4 0 1 0
-1.2 6 -2.3 0 -0.5 0
-1.4 -2.3 6.6 0 0.5 0
0 0 0 18.2 0 -1.5
1 -0.5 0.5 0 12.7 0
0 0 0 -1.5 0 12.6
Shear Modulus GV
72 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YAg(WO4)2 (mvc-653) 0.3123 0.004 4
MnAl(WO4)2 (mvc-648) 0.3067 0.088 4
Na2W(OF2)2 (mp-541649) 0.2893 0.000 4
LiMn2OF5 (mp-767727) 0.2692 0.087 4
Li2W(OF2)2 (mp-772400) 0.2949 0.002 4
MgH2 (mp-23711) 0.3259 0.001 2
GeO2 (mp-10913) 0.4145 0.041 2
MnF2 (mp-556585) 0.3857 0.004 2
ZnF2 (mp-7709) 0.3815 0.006 2
TiO2 (mp-1439) 0.3545 0.031 2
TaFeO4 (mp-769889) 0.1131 0.005 3
ZnWO4 (mp-18918) 0.1429 0.000 3
MnWO4 (mp-19407) 0.1262 0.000 3
CoMoO4 (mp-19435) 0.1544 0.004 3
FeWO4 (mp-19421) 0.1075 0.000 3
LaTaZnCrO6 (mvc-9887) 0.5928 0.144 5
Li4TiMn(WO6)2 (mp-770980) 0.7283 0.037 5
Li4Mn2TeWO12 (mp-768044) 0.7252 0.059 5
Li4Cr2TeWO12 (mp-775566) 0.6812 0.080 5
Li4ZrNb(TeO6)2 (mp-756177) 0.6619 0.058 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 Mg_pv W_pv
Final Energy/Atom
-7.0945 eV
Corrected Energy
-99.4538 eV
-99.4538 eV = -85.1335 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
  • 67901
  • 67905
  • 22357
  • 67902
  • 67903
  • 67904
  • 20470
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium tungstate
  • Huanzalaite

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)