material

Si

ID:

mp-27

DOI:

10.17188/1201273

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Silicon - HP High pressure experimental phase

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
0.537 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
Tc (mp-8638) 0.0000 0.069 1
Mo (mp-8637) 0.0000 0.428 1
Pu (mp-114) 0.0000 0.353 1
Ge (mp-12093) 0.0000 0.335 1
Ne (mp-111) 0.0000 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • Silicon - HP
  • High pressure experimental phase

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)