material

Si3W5

ID:

mp-31219

DOI:

10.17188/1205515


Tags: Tungsten silicide (5/3)

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
Unknown
Formation Energy / Atom
-0.174 eV

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

Energy Above Hull / Atom
0.019 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
14.26 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
LaF3 (mp-905) <1 0 1> <1 0 1> 0.008 210.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.044 187.3
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.044 231.8
AlN (mp-661) <1 0 1> <1 0 0> 0.060 338.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.075 281.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.082 338.1
Si (mp-149) <1 1 0> <1 0 0> 0.083 338.1
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.085 105.4
CdS (mp-672) <1 0 0> <1 1 1> 0.085 115.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.090 273.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.098 241.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.098 338.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.101 281.0
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.115 210.8
BN (mp-984) <1 0 1> <1 0 0> 0.118 241.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.156 338.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.158 273.2
Mg (mp-153) <1 0 0> <1 1 1> 0.162 115.9
AlN (mp-661) <0 0 1> <1 0 0> 0.163 338.1
AlN (mp-661) <1 0 0> <1 1 0> 0.167 204.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.184 210.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.191 338.1
AlN (mp-661) <1 1 0> <1 1 0> 0.191 136.6
C (mp-48) <1 0 1> <1 0 0> 0.203 241.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.204 136.6
TiO2 (mp-390) <1 1 0> <1 0 1> 0.204 105.4
BN (mp-984) <0 0 1> <1 0 0> 0.219 241.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.226 281.0
GaN (mp-804) <1 1 1> <1 0 0> 0.286 338.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.301 273.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.305 338.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.308 115.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.375 338.1
Mg (mp-153) <0 0 1> <1 0 1> 0.393 105.4
Ni (mp-23) <1 1 1> <1 0 0> 0.401 338.1
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.415 105.4
WS2 (mp-224) <0 0 1> <1 0 1> 0.416 105.4
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.432 231.8
AlN (mp-661) <1 1 1> <1 0 0> 0.442 338.1
Al (mp-134) <1 0 0> <1 1 0> 0.446 273.2
C (mp-48) <0 0 1> <1 0 0> 0.449 289.8
C (mp-66) <1 1 0> <1 0 0> 0.493 144.9
C (mp-66) <1 0 0> <1 1 0> 0.500 204.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.538 338.1
GaN (mp-804) <1 0 0> <1 0 0> 0.568 289.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.583 338.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.600 210.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.604 204.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.604 187.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.604 204.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
412 168 168 0 0 -0
168 466 199 0 0 0
168 199 466 0 0 0
0 0 0 142 0 0
0 0 0 0 101 0
-0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.8 -0.8 0 0 0
-0.8 2.8 -0.9 0 0 0
-0.8 -0.9 2.8 0 0 0
0 0 0 7.1 0 0
0 0 0 0 9.9 0
0 0 0 0 0 9.9
Shear Modulus GV
123 GPa
Bulk Modulus KV
268 GPa
Shear Modulus GR
120 GPa
Bulk Modulus KR
266 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
267 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Si W_pv
Final Energy/Atom
-10.3077 eV
Corrected Energy
-164.9234 eV
-164.9234 eV = -164.9234 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73331

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)