material

Si2W

ID:

mp-1620

DOI:

10.17188/1191630


Tags: Tungsten silicide (1/2) Tungsten disilicide (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
Unknown
Formation Energy / Atom
-0.343 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
9.69 g/cm3

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

Decomposes To
Stable
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/mmm [139]
Hall
-I 4 2
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]
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.000 52.3
Cu (mp-30) <1 0 0> <0 0 1> 0.000 52.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.002 209.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 83.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.029 254.4
Fe3O4 (mp-19306) <1 1 1> <1 1 0> 0.044 251.8
GaN (mp-804) <1 0 0> <1 0 0> 0.057 50.9
BN (mp-984) <1 1 1> <0 0 1> 0.072 135.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.077 279.8
GaN (mp-804) <1 0 1> <1 0 0> 0.101 76.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.113 279.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.119 254.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.132 135.9
C (mp-48) <1 1 1> <1 0 0> 0.149 101.8
C (mp-48) <0 0 1> <1 0 1> 0.158 110.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.172 324.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.186 146.4
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.189 220.0
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.191 330.1
InP (mp-20351) <1 1 1> <1 0 1> 0.196 247.5
PbS (mp-21276) <1 1 1> <1 0 1> 0.196 247.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.199 303.2
BN (mp-984) <0 0 1> <1 1 0> 0.219 72.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.224 240.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.234 104.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.240 279.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.252 303.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.262 188.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.280 127.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.298 215.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.299 127.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.302 188.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.304 287.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.308 72.0
Te2W (mp-22693) <0 1 1> <0 0 1> 0.308 292.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.310 178.1
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.320 261.4
KCl (mp-23193) <1 1 1> <1 1 0> 0.326 72.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.335 324.1
C (mp-48) <1 1 0> <1 0 0> 0.347 101.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.351 127.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.353 143.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.359 135.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.360 104.6
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.362 303.2
Mg (mp-153) <1 0 0> <1 0 0> 0.414 50.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.416 137.5
Mg (mp-153) <1 0 1> <1 0 0> 0.418 76.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.419 94.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.426 279.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
423 112 93 0 0 0
112 423 93 -0 0 0
93 93 531 -0 0 0
0 -0 -0 196 0 0
0 0 0 0 196 0
0 0 0 0 0 197
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.3 0 0 0
-0.6 2.6 -0.3 0 0 0
-0.3 -0.3 2 0 0 0
0 0 0 5.1 0 0
0 0 0 0 5.1 0
0 0 0 0 0 5.1
Shear Modulus GV
190 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
188 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
189 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Si W_pv
Final Energy/Atom
-8.2800 eV
Corrected Energy
-24.8401 eV
-24.8401 eV = -24.8401 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 652548
  • 652553
  • 652556
  • 71501
  • 652559
  • 652560
  • 26869
  • 96024
  • 73599

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)