material

SiW3
ID:

mp-570334
DOI:

10.17188/1275644

Tags: Tungsten silicide (3/1)

Material Details

Final Magnetic Moment
0.002 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
1.339 eV

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

Energy Above Hull / Atom
1.469 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
13.59 g/cm3

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

Decomposes To
Si2W + W
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaTe (mp-542812) <1 0 0> <1 1 0> -1.160 269.0
SiC (mp-11714) <1 0 1> <1 1 0> -0.739 192.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.678 135.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.578 269.0
CdS (mp-672) <1 0 1> <1 1 0> -0.553 192.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> -0.300 192.1
ZnO (mp-2133) <0 0 1> <1 0 0> -0.293 217.3
Al2O3 (mp-1143) <1 0 0> <1 1 1> -0.211 188.2
SiC (mp-11714) <1 1 1> <1 1 1> -0.164 329.4
YAlO3 (mp-3792) <1 0 1> <1 1 0> -0.149 345.8
Te2W (mp-22693) <0 0 1> <1 1 1> -0.109 329.4
BaF2 (mp-1029) <1 0 0> <1 1 1> -0.098 235.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.087 217.3
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.084 217.3
C (mp-48) <1 1 0> <1 1 0> -0.050 307.4
PbSe (mp-2201) <1 0 0> <1 1 1> -0.047 235.3
C (mp-48) <1 0 1> <1 0 0> -0.016 298.9
DyScO3 (mp-31120) <0 1 0> <1 1 0> -0.010 345.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 76.8
C (mp-66) <1 1 0> <1 1 0> 0.000 307.4
C (mp-66) <1 0 0> <1 0 0> 0.000 217.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 141.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.000 217.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 141.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 329.4
GaSb (mp-1156) <1 0 0> <1 1 1> 0.003 235.3
AlN (mp-661) <0 0 1> <1 1 1> 0.011 329.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.012 115.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.013 217.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.013 345.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.019 244.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.019 345.8
Mg (mp-153) <0 0 1> <1 1 1> 0.022 141.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.022 188.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.025 108.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.025 153.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.026 244.5
KCl (mp-23193) <1 0 0> <1 1 1> 0.027 329.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.030 307.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.041 298.9
CdSe (mp-2691) <1 0 0> <1 1 1> 0.050 235.3
C (mp-48) <0 0 1> <1 1 1> 0.058 47.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.058 54.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.059 27.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.061 345.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.062 141.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.081 244.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.084 217.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.084 141.2
Mg (mp-153) <1 1 0> <1 1 0> 0.088 115.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
362 94 94 0 0 0
94 362 94 0 0 0
94 94 362 0 0 0
0 0 0 -93 0 0
0 0 0 0 -93 0
0 0 0 0 0 -93
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.6 -0.6 0 0 0
-0.6 3.1 -0.6 0 0 0
-0.6 -0.6 3.1 0 0 0
0 0 0 -10.7 0 0
0 0 0 0 -10.7 0
0 0 0 0 0 -10.7
Shear Modulus GV
-2 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
-289 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
-146 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
-4.96
Poisson's Ratio
1.04

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.037 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
TiH (mp-1060435) 0.0000 0.045 2
USe (mp-911057) 0.0000 0.000 2
TcC (mp-1009876) 0.0000 0.650 2
TcC (mp-1009837) 0.0000 0.650 2
MgCd (mp-1039157) 0.0000 0.249 2
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.400 1
C (mp-998866) 0.0000 2.755 1
Sb (mp-133) 0.0000 0.051 1
Na (mp-1093989) 0.0000 1.076 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
-9.7359 eV
Corrected Energy
-38.9436 eV
-38.9436 eV = -38.9436 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 52476
Submitted by
User remarks:
  • Tungsten silicide (3/1)

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)