material

Si

ID:

mp-92

DOI:

10.17188/1313041


Tags: Silicon - HP Silicon - II, 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
0.290 eV

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

Energy Above Hull / Atom
0.290 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
3.04 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.004 132.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.005 234.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.007 208.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.008 264.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.016 165.7
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.018 52.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.018 158.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.021 229.5
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.022 132.1
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.026 132.1
C (mp-66) <1 0 0> <0 0 1> 0.027 115.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.028 229.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.032 277.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.033 158.6
CdS (mp-672) <1 1 0> <1 1 0> 0.035 198.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.036 185.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.036 185.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.039 204.0
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.045 105.7
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.049 36.1
Mg (mp-153) <0 0 1> <0 0 1> 0.049 185.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.050 277.8
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.052 205.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.057 144.2
CdS (mp-672) <1 0 0> <1 1 0> 0.063 144.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.065 280.5
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.066 293.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.075 140.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.078 105.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.080 216.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.082 231.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.082 204.0
AlN (mp-661) <1 0 0> <1 1 0> 0.091 126.2
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.092 79.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.093 63.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.094 288.5
GaN (mp-804) <1 0 0> <1 0 0> 0.098 51.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.102 153.0
CdS (mp-672) <1 1 1> <0 0 1> 0.107 208.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.110 115.7
CdS (mp-672) <1 0 1> <1 1 0> 0.111 162.3
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.117 211.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.121 140.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.124 204.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.134 165.7
CsI (mp-614603) <1 1 1> <1 0 1> 0.135 105.7
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.145 237.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.148 216.3
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.152 264.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.153 306.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 58 58 0 0 0
58 212 70 0 0 0
58 70 212 0 0 0
0 0 0 85 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.3 -1.3 0 0 0
-1.3 5.6 -1.5 0 0 0
-1.3 -1.5 5.6 0 0 0
0 0 0 11.8 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
68 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
174
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-5.1355 eV
Corrected Energy
-10.2709 eV
-10.2709 eV = -10.2709 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41392
  • 109025
  • 52460

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)