material

Si

ID:

mp-27

DOI:

10.17188/1201273

Warnings: [?]
  1. Volume change > 20.0%

Tags: Silicon - 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
0.537 eV

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

Energy Above Hull / Atom
0.537 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
3.22 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
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%)

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]
MgF2 (mp-1249) <1 0 1> <1 1 0> -0.414 105.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> -0.271 224.6
Al (mp-134) <1 1 1> <1 0 0> -0.260 224.6
GaSe (mp-1943) <0 0 1> <1 0 0> -0.232 74.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.224 254.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.218 224.6
WSe2 (mp-1821) <1 0 0> <1 1 0> -0.195 254.1
GaSe (mp-1943) <1 0 0> <1 0 0> -0.187 134.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.169 134.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> -0.161 190.6
TiO2 (mp-390) <1 0 1> <1 0 0> -0.143 119.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> -0.114 84.7
BN (mp-984) <1 1 1> <1 0 0> -0.100 239.6
GaSe (mp-1943) <1 0 1> <1 1 0> -0.095 275.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.092 84.7
GaN (mp-804) <1 0 1> <1 1 0> -0.090 190.6
CdWO4 (mp-19387) <1 0 1> <1 1 1> -0.083 311.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.079 254.5
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.069 84.7
TeO2 (mp-2125) <0 1 0> <1 1 1> -0.063 207.5
TiO2 (mp-390) <1 0 0> <1 0 0> -0.047 74.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> -0.046 232.9
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.043 169.4
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.041 232.9
TePb (mp-19717) <1 0 0> <1 1 1> -0.038 129.7
TiO2 (mp-2657) <0 0 1> <1 1 1> -0.038 129.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> -0.033 232.9
YAlO3 (mp-3792) <1 0 1> <1 1 0> -0.031 148.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.031 284.5
AlN (mp-661) <1 1 1> <1 0 0> -0.030 224.6
SrTiO3 (mp-4651) <1 1 1> <1 1 1> -0.017 207.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.016 105.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.015 224.6
TeO2 (mp-2125) <0 0 1> <1 1 0> -0.013 63.5
Te2W (mp-22693) <0 1 0> <1 0 0> -0.012 269.5
TiO2 (mp-390) <1 1 0> <1 1 1> -0.009 51.9
NdGaO3 (mp-3196) <1 1 1> <1 1 1> -0.007 207.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> -0.007 224.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.000 254.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.000 254.5
Si (mp-149) <1 0 0> <1 0 0> 0.001 29.9
BN (mp-984) <0 0 1> <1 1 1> 0.001 103.7
Si (mp-149) <1 1 0> <1 1 0> 0.001 42.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.001 63.5
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.001 284.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 29.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.001 314.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 42.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.002 181.5
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.002 207.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 110 110 0 0 0
110 28 110 0 0 0
110 110 28 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
-6.8 5.4 5.4 0 0 0
5.4 -6.8 5.4 0 0 0
5.4 5.4 -6.8 0 0 0
0 0 0 87.2 0 0
0 0 0 0 87.2 0
0 0 0 0 0 87.2
Shear Modulus GV
-9 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
-7.00
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-4.8886 eV
Corrected Energy
-4.8886 eV
-4.8886 eV = -4.8886 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52458
  • 57187

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)