material

SiGe

ID:

mp-978534

DOI:

10.17188/1315948


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
0.039 eV

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

Energy Above Hull / Atom
0.039 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
3.82 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
0.406 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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%)

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.1
Ni (mp-23) <1 1 1> <0 0 1> 0.001 255.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 94.1
AlN (mp-661) <0 0 1> <0 0 1> 0.003 161.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.010 94.1
Al (mp-134) <1 1 1> <0 0 1> 0.015 255.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.021 107.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.027 121.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.045 289.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.050 307.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.052 255.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.075 177.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.079 153.9
BN (mp-984) <1 1 1> <1 0 0> 0.091 102.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.095 128.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.102 215.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.102 215.2
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.104 231.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.106 205.2
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.111 231.7
Ge (mp-32) <1 1 1> <0 0 1> 0.112 174.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.117 153.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.121 153.9
TiO2 (mp-390) <0 0 1> <1 1 1> 0.141 185.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.141 230.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.147 174.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.150 128.2
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.153 260.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.160 174.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.165 242.1
CdS (mp-672) <1 1 0> <1 0 1> 0.166 202.7
GaN (mp-804) <1 0 1> <1 0 0> 0.166 76.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.169 215.2
C (mp-48) <1 0 0> <0 0 1> 0.174 215.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.174 153.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.175 215.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.180 282.4
InP (mp-20351) <1 1 0> <0 0 1> 0.182 201.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.185 76.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.186 307.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.189 161.4
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.192 311.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.194 215.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.201 174.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.211 161.4
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.216 202.7
CdS (mp-672) <1 0 0> <1 1 1> 0.220 232.1
CdS (mp-672) <1 1 1> <1 1 0> 0.222 311.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.224 282.4
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.228 278.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 39 24 0 0 0
39 158 24 0 0 0
24 24 178 -0 0 0
0 0 -0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.6 -0.7 0 0 0
-1.6 6.8 -0.7 0 0 0
-0.7 -0.7 5.8 0 0 0
0 0 0 22.3 0 0
0 0 0 0 22.3 0
0 0 0 0 0 16.8
Shear Modulus GV
57 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Si Ge_d
Final Energy/Atom
-4.9846 eV
Corrected Energy
-19.9384 eV
-19.9384 eV = -19.9384 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)