material

Si3Ge

ID:

mp-972751

DOI:

10.17188/1313911


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
0.539 eV

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

Energy Above Hull / Atom
0.539 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
4.10 g/cm3

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

Decomposes To
Ge + 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiC (mp-7631) <1 0 0> <1 0 0> -0.226 280.9
SiC (mp-8062) <1 1 1> <1 0 0> -0.124 200.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.121 240.7
SiC (mp-7631) <0 0 1> <1 0 0> -0.117 200.6
SiC (mp-11714) <0 0 1> <1 0 0> -0.113 200.6
SiC (mp-11714) <1 0 1> <1 1 0> -0.113 227.0
Te2Mo (mp-602) <1 1 0> <1 1 0> -0.102 283.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.075 280.9
AlN (mp-661) <1 0 0> <1 0 0> -0.071 280.9
GaTe (mp-542812) <0 0 1> <1 1 0> -0.044 227.0
AlN (mp-661) <1 0 1> <1 0 0> -0.039 280.9
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.039 200.6
AlN (mp-661) <0 0 1> <1 1 0> -0.017 170.2
BN (mp-984) <1 0 1> <1 1 0> -0.017 340.5
BN (mp-984) <0 0 1> <1 0 0> -0.015 280.9
Mg (mp-153) <0 0 1> <1 0 0> -0.010 280.9
LaF3 (mp-905) <0 0 1> <1 1 0> -0.009 227.0
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.008 321.0
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.002 280.9
WS2 (mp-224) <0 0 1> <1 0 0> -0.001 280.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> -0.000 321.0
Te2W (mp-22693) <1 0 1> <1 0 0> -0.000 200.6
GaN (mp-804) <0 0 1> <1 1 1> 0.000 278.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 80.2
Ni (mp-23) <1 0 0> <1 0 0> 0.004 160.5
Ni (mp-23) <1 1 1> <1 1 1> 0.005 278.0
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.006 227.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.010 170.2
InP (mp-20351) <1 0 0> <1 0 0> 0.011 321.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.012 227.0
C (mp-48) <1 0 1> <1 1 0> 0.014 340.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.014 278.0
GaN (mp-804) <1 0 0> <1 1 0> 0.018 170.2
Si (mp-149) <1 1 0> <1 1 0> 0.018 170.2
Si (mp-149) <1 1 1> <1 1 1> 0.019 208.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.021 170.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.021 208.5
Ag (mp-124) <1 1 1> <1 1 1> 0.021 208.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.026 170.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.028 208.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.035 160.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.037 321.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.045 321.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.055 200.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.058 170.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.060 208.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.063 80.2
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.063 278.0
Au (mp-81) <1 1 1> <1 1 1> 0.068 208.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.073 278.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 102 102 0 0 0
102 67 102 0 0 0
102 102 67 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
-18.1 10.9 10.9 0 0 0
10.9 -18.1 10.9 0 0 0
10.9 10.9 -18.1 0 0 0
0 0 0 42.2 0 0
0 0 0 0 42.2 0
0 0 0 0 0 42.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
483 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
245 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
-4.92
Poisson's Ratio
-0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Si Ge_d
Final Energy/Atom
-4.6861 eV
Corrected Energy
-18.7444 eV
-18.7444 eV = -18.7444 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)