material

Si2W
ID:

mp-8939
DOI:

10.17188/1312849

Tags: Tungsten silicide (1/2)

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
NM
Formation Energy / Atom
-0.279 eV

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

Energy Above Hull / Atom
0.068 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
9.74 g/cm3

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

Decomposes To
Si2W
Band Gap
0.162 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
P6222 [180]
Hall
P 62 2c (0 0 1)
Point Group
622
Crystal System
hexagonal

Electronic Structure

Band Structure and Density of States

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

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 240.0
BN (mp-984) <0 0 1> <1 0 0> 0.015 153.6
Mg (mp-153) <0 0 1> <0 0 1> 0.017 166.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.025 295.4
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.037 286.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 221.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.042 221.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.047 61.4
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.049 319.2
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.058 319.2
SiC (mp-8062) <1 0 0> <1 0 1> 0.063 286.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.073 166.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.074 166.1
SiC (mp-7631) <1 0 1> <1 0 1> 0.095 143.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.097 153.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.100 92.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.117 129.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.118 73.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.131 73.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.138 73.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.151 350.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.151 129.2
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.164 143.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.175 276.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.178 122.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.185 240.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.187 55.4
Al (mp-134) <1 0 0> <0 0 1> 0.187 129.2
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.217 286.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.230 266.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.230 221.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.232 225.3
CdS (mp-672) <1 1 1> <0 0 1> 0.237 258.4
BN (mp-984) <1 0 0> <1 0 1> 0.239 215.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.244 307.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.249 245.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.263 61.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.269 276.5
Cu (mp-30) <1 0 0> <1 0 0> 0.272 245.7
Ni (mp-23) <1 1 0> <1 0 0> 0.277 276.5
C (mp-66) <1 0 0> <1 0 0> 0.282 245.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.284 337.9
AlN (mp-661) <1 1 0> <1 0 0> 0.284 245.7
Al (mp-134) <1 1 0> <0 0 1> 0.305 92.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.305 319.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.319 92.3
Si (mp-149) <1 0 0> <0 0 1> 0.327 332.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.332 319.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.336 332.3
CdS (mp-672) <1 0 0> <1 0 1> 0.341 143.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
422 80 144 0 0 0
80 422 144 0 0 0
144 144 412 0 0 0
0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 171
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.2 -0.9 0 0 0
-0.2 2.7 -0.9 0 0 0
-0.9 -0.9 3 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 5.9
Shear Modulus GV
149 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
220 GPa
Shear Modulus GVRH
147 GPa
Bulk Modulus KVRH
221 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSb2Au (mp-675224) 0.2243 0.286 3
Si2Mo (mp-8938) 0.0257 0.029 2
CrSi2 (mp-1222) 0.1170 0.013 2
VSi2 (mp-10711) 0.1659 0.000 2
VSi2 (mp-11190) 0.1659 0.000 2
CrSi2 (mp-11191) 0.1170 0.013 2
Si (mp-1056579) 0.3565 0.484 1
Sc (mp-601273) 0.1984 0.128 1
Pa (mp-62) 0.2681 0.027 1
Pr (mp-1056311) 0.3792 0.096 1
Sn (mp-55) 0.2982 0.047 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
None
U Values
--
Pseudopotentials
VASP PAW: Si W_pv
Final Energy/Atom
-8.2144 eV
Corrected Energy
-73.9297 eV
-73.9297 eV = -73.9297 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 71504
  • 652549
Submitted by
User remarks:
  • Tungsten silicide (1/2)

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)