material

Si
ID:

mp-165
DOI:

10.17188/1191909

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
Tags: Silicon Silicon - hexagonal 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
NM
Formation Energy / Atom
0.011 eV

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

Energy Above Hull / Atom
0.011 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
Si
Band Gap
0.452 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.6
Ag (mp-124) <1 1 1> <0 0 1> 0.000 89.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 51.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 205.4
InP (mp-20351) <1 0 0> <1 1 1> 0.004 177.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 38.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 38.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.025 98.0
Au (mp-81) <1 1 1> <0 0 1> 0.026 89.9
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.028 221.8
BN (mp-984) <0 0 1> <0 0 1> 0.032 38.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.034 244.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.035 122.6
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.042 138.4
InP (mp-20351) <1 1 1> <0 0 1> 0.044 244.0
GaN (mp-804) <0 0 1> <0 0 1> 0.045 115.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.046 308.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.047 308.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.049 51.4
Cu (mp-30) <1 1 1> <0 0 1> 0.049 89.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.049 115.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.050 115.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.053 166.9
Si (mp-149) <1 1 1> <0 0 1> 0.054 51.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.056 269.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.066 269.6
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.069 221.8
SiC (mp-7631) <1 0 1> <1 0 1> 0.082 332.0
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.088 249.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.094 321.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.095 321.0
GaSe (mp-1943) <1 0 0> <0 0 1> 0.098 205.4
Mg (mp-153) <0 0 1> <0 0 1> 0.115 115.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.118 89.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.124 254.7
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.126 221.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.128 308.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.131 304.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.146 318.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.151 221.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.151 269.6
MgO (mp-1265) <1 0 0> <1 0 1> 0.152 304.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.154 333.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.162 249.0
C (mp-66) <1 1 1> <0 0 1> 0.167 89.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.168 266.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.176 269.6
PbS (mp-21276) <1 0 0> <1 1 1> 0.179 177.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.179 304.4
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.183 276.7
Up to 50 entries displayed.
†minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
1.38 J/m2 (0.09 eV/Å2)
Weighted work function Φ
4.52 eV
Shape factor η
5.08
Surface energy anisotropy αγ
0.079
Miller Indices
(hkl) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(100) 1.23, 0.08 4.59 0.29
(211) 1.34, 0.08 4.43 0.19
(221) 1.35, 0.08 4.41 0.03
(210) 1.36, 0.08 4.53 0.00
(110) 1.39, 0.09 4.58 0.00
(111) 1.40, 0.09 4.51 0.00
(212) 1.46, 0.09 4.21 0.09
(201) 1.47, 0.09 4.91 0.00
(102) 1.48, 0.09 4.73 0.40
(212) 1.56, 0.10 4.81 0.00
(101) 1.77, 0.11 4.54 0.00
(001) 2.78, 0.17 5.43 0.00

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
182 49 34 0 0 0
49 182 34 0 0 0
34 34 203 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
6 -1.5 -0.8 0 0 0
-1.5 6 -0.8 0 0 0
-0.8 -0.8 5.2 0 0 0
0 0 0 20.4 0 0
0 0 0 0 20.4 0
0 0 0 0 0 15
Shear Modulus GV
63 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
12.36 -0.17 0.00
-0.17 12.16 0.00
0.00 0.00 13.72
Dielectric Tensor εij (total)
12.36 -0.17 0.00
-0.17 12.16 0.00
0.00 0.00 13.72
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
12.75
Polycrystalline dielectric constant εpoly
(total)
12.75
Refractive Index n
3.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0719 0.000 3
LiInSe2 (mp-20310) 0.0986 0.001 3
ZnSnN2 (mp-1029469) 0.0796 0.000 3
Zn2SbN3 (mp-1029334) 0.1446 0.000 3
Cu3AsS4 (mp-3345) 0.1590 0.000 3
CoCu2SiS4 (mp-556830) 0.2815 0.074 4
Li2ZnSnS4 (mp-555186) 0.1815 0.000 4
ZnCu2GeS4 (mp-6408) 0.2746 0.000 4
CoCu2SiS4 (mp-11769) 0.2775 0.074 4
ZnCu2SiTe4 (mp-1078498) 0.2817 0.000 4
BAs (mp-984718) 0.0065 0.090 2
GaP (mp-8882) 0.0143 0.010 2
GaAs (mp-8883) 0.0109 0.013 2
CuI (mp-569346) 0.0142 0.009 2
SiGe (mp-978534) 0.0077 0.039 2
Ge (mp-1007760) 0.0105 0.020 1
C (mp-569517) 0.2378 0.145 1
C (mp-47) 0.0136 0.160 1
Ge (mp-1091415) 0.2218 0.022 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
-5.4146 eV
Corrected Energy
-21.6585 eV
-21.6585 eV = -21.6585 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 182732
  • 30101
  • 67775
Submitted by
User remarks:
  • Silicon - hexagonal diamond form

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)