material

Si3W

ID:

mp-972748

DOI:

10.17188/1313910


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
0.400 eV

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

Energy Above Hull / Atom
0.658 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
7.76 g/cm3

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

Decomposes To
Si2W + Si
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 1 1> <0 0 1> -3.159 143.3
BaF2 (mp-1029) <1 0 0> <0 0 1> -2.931 119.4
PbSe (mp-2201) <1 0 0> <1 1 0> -2.523 349.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> -2.483 191.1
GaSb (mp-1156) <1 0 0> <1 1 0> -2.338 349.3
Au (mp-81) <1 0 0> <1 1 0> -2.317 87.3
CdSe (mp-2691) <1 0 0> <1 1 0> -2.186 349.3
GaP (mp-2490) <1 0 0> <1 1 1> -2.178 248.9
CaF2 (mp-2741) <1 0 0> <1 1 1> -2.161 248.9
KCl (mp-23193) <1 0 0> <0 0 1> -2.016 119.4
NdGaO3 (mp-3196) <1 0 1> <1 1 0> -1.916 262.0
SrTiO3 (mp-4651) <0 0 1> <1 1 1> -1.845 248.9
Au (mp-81) <1 1 0> <1 0 1> -1.808 173.7
Ag (mp-124) <1 1 0> <1 0 1> -1.761 173.7
Al (mp-134) <1 1 1> <1 1 1> -1.605 348.4
CeO2 (mp-20194) <1 0 0> <1 1 1> -1.571 348.4
Si (mp-149) <1 0 0> <1 1 1> -1.571 348.4
TiO2 (mp-2657) <1 1 0> <1 1 0> -1.508 174.7
MgF2 (mp-1249) <1 0 0> <1 1 0> -1.507 43.7
LiF (mp-1138) <1 1 1> <1 1 1> -1.391 348.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> -1.385 312.6
NdGaO3 (mp-3196) <0 1 0> <1 1 1> -1.382 248.9
C (mp-66) <1 0 0> <0 0 1> -1.283 191.1
TiO2 (mp-390) <0 0 1> <0 0 1> -1.269 71.7
ZnO (mp-2133) <1 1 1> <1 1 1> -1.181 348.4
Cu (mp-30) <1 0 0> <0 0 1> -1.174 119.4
SiO2 (mp-6930) <1 0 1> <1 1 1> -1.052 248.9
LiF (mp-1138) <1 1 0> <1 1 0> -1.036 262.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> -1.022 218.3
GaN (mp-804) <1 0 1> <1 1 0> -0.985 174.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> -0.963 310.5
SiC (mp-7631) <0 0 1> <1 0 1> -0.961 173.7
SiC (mp-11714) <0 0 1> <1 0 1> -0.958 173.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.935 262.8
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> -0.870 138.9
YVO4 (mp-19133) <1 1 1> <1 0 0> -0.779 252.1
CeO2 (mp-20194) <1 1 0> <1 1 1> -0.693 248.9
Si (mp-149) <1 1 0> <1 1 1> -0.693 248.9
SiC (mp-7631) <1 1 1> <1 0 1> -0.661 243.1
C (mp-48) <0 0 1> <1 0 0> -0.585 126.1
GaP (mp-2490) <1 1 0> <1 1 1> -0.582 248.9
GaN (mp-804) <1 1 1> <1 1 1> -0.558 149.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> -0.552 252.1
CaF2 (mp-2741) <1 1 0> <1 1 1> -0.521 248.9
SiC (mp-11714) <1 0 0> <1 0 1> -0.433 312.6
TeO2 (mp-2125) <0 1 1> <1 1 1> -0.430 149.3
LiNbO3 (mp-3731) <1 0 1> <1 1 0> -0.414 305.7
Mg (mp-153) <1 0 1> <1 1 0> -0.413 174.7
SrTiO3 (mp-4651) <1 0 0> <1 1 1> -0.404 348.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> -0.379 151.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-96 450 97 -0 -0 -0
450 -96 97 0 -0 -0
97 97 216 0 0 0
-0 0 0 8 0 -0
-0 -0 0 0 8 -0
-0 -0 0 -0 -0 -273
Compliance Tensor Sij (10-12Pa-1)
1 2.8 -1.7 0 0 0
2.8 1 -1.7 0 0 0
-1.7 -1.7 6.1 0 0 0
0 0 0 133.1 0 0
0 0 0 0 133.1 0
0 0 0 0 0 -3.7
Shear Modulus GV
-93 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
-37 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
-30.46
Poisson's Ratio
0.64

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Si W_pv
Final Energy/Atom
-6.9087 eV
Corrected Energy
-55.2695 eV
-55.2695 eV = -55.2695 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)