material

Si

ID:

mp-149

DOI:

10.17188/1190959


Tags: Silicon (O-doped) Silicon - type I-clathrate Silicon - diamond phase Silicon hydride (1/0.5) Silicon Silicon - cubic diamond form

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
0.000 eV

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

Energy Above Hull / Atom
0.000 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
2.28 g/cm3

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

Decomposes To
Stable
Band Gap
0.612 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
Al (mp-134) <1 1 0> <1 1 0> 0.000 253.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 29.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 42.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 51.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.006 89.7
C (mp-66) <1 1 1> <1 1 1> 0.007 155.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 149.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.011 239.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 253.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.012 155.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.020 209.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.023 207.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.034 51.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.039 269.2
C (mp-48) <0 0 1> <1 1 1> 0.041 207.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.042 126.9
GaN (mp-804) <1 0 0> <1 0 0> 0.046 269.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.055 239.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.067 169.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.069 207.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.069 126.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.088 42.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.100 126.9
Ge (mp-32) <1 0 0> <1 0 0> 0.105 269.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.114 126.9
Ag (mp-124) <1 1 1> <1 1 1> 0.115 207.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.116 155.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.117 155.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.119 29.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.128 42.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.131 51.8
C (mp-66) <1 1 0> <1 1 0> 0.146 338.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.160 84.6
Cu (mp-30) <1 0 0> <1 0 0> 0.162 119.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.172 253.8
Cu (mp-30) <1 1 0> <1 1 0> 0.174 169.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.187 269.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.189 29.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.194 329.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.199 155.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.203 42.3
Al (mp-134) <1 0 0> <1 0 0> 0.207 149.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.208 51.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.214 149.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.222 329.0
Au (mp-81) <1 1 1> <1 1 1> 0.226 207.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.237 179.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.243 299.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.248 126.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.249 269.2
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(100) * 1.28, 0.08 0.36
(111) * 1.30, 0.08 0.41
(322) 1.39, 0.09 0.05
(320) 1.45, 0.09 0.18
(210) 1.49, 0.09 0.00
(310) 1.49, 0.09 0.00
(110) * 1.51, 0.09 0.00
(321) 1.52, 0.09 0.00
(311) 1.52, 0.09 0.00
(331) 1.58, 0.10 0.00
(332) 1.61, 0.10 0.00
(221) 1.65, 0.10 0.00
(211) 1.67, 0.10 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 1.33, 0.08

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 53 53 0 0 0
53 144 53 0 0 0
53 53 144 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.3 -2.3 0 0 0
-2.3 8.7 -2.3 0 0 0
-2.3 -2.3 8.7 0 0 0
0 0 0 13.4 0 0
0 0 0 0 13.4 0
0 0 0 0 0 13.4
Shear Modulus GV
63 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-5.4254 eV
Corrected Energy
-10.8507 eV
-10.8507 eV = -10.8507 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150530
  • 181356
  • 43403
  • 181907
  • 53782
  • 53783
  • 52266
  • 94261
  • 652257
  • 182730
  • 67788
  • 652258
  • 659044
  • 43610
  • 652255
  • 60385
  • 60386
  • 60387
  • 60388
  • 60389
  • 29287
  • 29288
  • 52457
  • 181355
  • 76268
  • 51688
  • 652265
  • 41979

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)