material

MgW3

ID:

mp-978264

DOI:

10.17188/1315880


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
0.498 eV

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

Energy Above Hull / Atom
0.498 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
14.08 g/cm3

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

Decomposes To
W + Mg
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 271.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 298.1
AlN (mp-661) <0 0 1> <1 0 1> 119.0
AlN (mp-661) <1 0 0> <1 0 0> 108.4
AlN (mp-661) <1 0 1> <0 0 1> 231.8
AlN (mp-661) <1 1 0> <0 0 1> 318.7
AlN (mp-661) <1 1 1> <1 0 1> 317.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 298.1
CeO2 (mp-20194) <1 1 0> <1 1 1> 165.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 202.8
GaAs (mp-2534) <1 0 0> <1 0 0> 135.5
GaAs (mp-2534) <1 1 0> <1 0 0> 189.7
GaAs (mp-2534) <1 1 1> <1 0 1> 277.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 202.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 86.9
SiO2 (mp-6930) <1 0 0> <1 1 1> 55.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 140.8
SiO2 (mp-6930) <1 1 0> <1 1 1> 331.0
KCl (mp-23193) <1 1 1> <0 0 1> 202.8
GaN (mp-804) <0 0 1> <0 0 1> 115.9
GaN (mp-804) <1 0 0> <1 0 0> 243.9
GaN (mp-804) <1 0 1> <1 0 0> 54.2
GaN (mp-804) <1 1 0> <1 0 0> 271.0
GaN (mp-804) <1 1 1> <1 1 1> 275.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 158.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 328.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 135.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 325.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 216.8
InAs (mp-20305) <1 1 1> <0 0 1> 202.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 135.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 189.7
ZnSe (mp-1190) <1 1 1> <1 0 1> 277.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 135.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 115.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.0
CdS (mp-672) <0 0 1> <1 0 1> 198.4
CdS (mp-672) <1 0 0> <1 0 0> 298.1
CdS (mp-672) <1 0 1> <1 0 0> 189.7
CdS (mp-672) <1 1 0> <1 0 1> 198.4
LiF (mp-1138) <1 0 0> <1 0 1> 119.0
LiF (mp-1138) <1 1 0> <0 0 1> 115.9
LiF (mp-1138) <1 1 1> <0 0 1> 29.0
Te2W (mp-22693) <0 0 1> <1 0 0> 162.6
Te2W (mp-22693) <1 0 0> <1 0 0> 189.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 260.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 331.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 187.8
TePb (mp-19717) <1 0 0> <1 0 0> 216.8
TePb (mp-19717) <1 1 0> <1 1 0> 187.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 153 106 0 0 0
153 159 106 0 0 0
106 106 348 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
88.6 -84.5 -1.2 0 0 0
-84.5 88.6 -1.2 0 0 0
-1.2 -1.2 3.6 0 0 0
0 0 0 22.5 0 0
0 0 0 0 22.5 0
0 0 0 0 0 346.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
23.75
Poisson's Ratio
0.43

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.6445 0.028 4
CrFeCoNi (mp-1012640) 0.4633 0.057 4
Ni3Hg (mp-976935) 0.0837 0.198 2
Na3Pt (mp-983445) 0.1774 0.093 2
InNi3 (mp-22469) 0.1686 0.027 2
NbCo3 (mp-977426) 0.1797 0.000 2
ZrNi3 (mp-485) 0.0646 0.000 2
Cr7Ni20Mo3 (mp-768654) 0.5853 0.014 3
Cr8Ni50Mo17 (mp-766895) 0.5414 0.027 3
YEr4Al15 (mp-979428) 0.4352 0.001 3
Cr11Ni40Mo9 (mp-766580) 0.5296 0.019 3
Zn2CuAu (mp-12759) 0.5171 0.000 3
Er (mp-99) 0.6019 0.000 1
Be (mp-87) 0.6025 0.000 1
Pr (mp-567630) 0.5857 0.012 1
Ho (mp-144) 0.6018 0.000 1
Tl (mp-972351) 0.5749 0.014 1
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
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv W_pv
Final Energy/Atom
-9.6196 eV
Corrected Energy
-76.9572 eV
-76.9572 eV = -76.9572 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)