material

Si

ID:

mp-34

DOI:

10.17188/1206693


Tags: Silicon - HP Silicon - V, HP

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
0.304 eV

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

Energy Above Hull / Atom
0.304 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
3.10 g/cm3

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

Decomposes To
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 115.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.001 115.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.023 52.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.023 127.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.027 206.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.028 158.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.034 255.9
CdS (mp-672) <1 0 0> <1 1 1> 0.035 116.0
Ni (mp-23) <1 1 0> <1 0 0> 0.037 52.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.045 150.9
C (mp-48) <1 0 1> <1 1 0> 0.054 79.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.054 255.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.067 177.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.069 97.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.075 144.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.079 203.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.090 194.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.093 79.0
Mg (mp-153) <1 0 0> <1 1 1> 0.093 116.0
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.094 210.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.094 127.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.097 113.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.097 91.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.102 124.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.104 134.2
Mg (mp-153) <1 1 0> <1 0 1> 0.106 116.3
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.112 90.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.119 177.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.119 48.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.126 73.0
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.130 48.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.134 102.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.135 98.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.140 216.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.143 137.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.143 39.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.143 288.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.144 68.2
Al (mp-134) <1 1 0> <0 0 1> 0.150 91.2
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.152 90.2
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.167 35.8
InP (mp-20351) <1 1 1> <1 0 0> 0.167 183.8
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.168 187.9
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.169 80.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.170 78.8
TiO2 (mp-390) <0 0 1> <1 0 1> 0.173 71.6
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.175 250.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.176 143.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.178 216.6
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.183 103.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 109 35 0 0 0
109 165 35 0 0 0
35 35 295 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
10.8 -7.1 -0.4 0 0 0
-7.1 10.8 -0.4 0 0 0
-0.4 -0.4 3.5 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 35.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
2.08
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
114
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-5.1215 eV
Corrected Energy
-5.1215 eV
-5.1215 eV = -5.1215 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52456
  • 109035

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)