material

Si

ID:

mp-644693

DOI:

10.17188/1280469

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

Tags: Silicon - XII, 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
Non-magnetic
Formation Energy / Atom
0.414 eV

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

Energy Above Hull / Atom
0.414 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
2.14 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaSe (mp-1943) <1 0 0> <1 -1 -1> 215.2
LiNbO3 (mp-3731) <1 1 1> <1 -1 -1> 269.0
C (mp-48) <1 1 1> <1 -1 0> 332.0
CsI (mp-614603) <1 1 0> <0 0 1> 262.7
DyScO3 (mp-31120) <1 0 0> <1 1 1> 228.5
ZnO (mp-2133) <1 0 1> <0 1 0> 179.1
ZnO (mp-2133) <1 1 1> <0 0 1> 222.3
LiF (mp-1138) <1 1 1> <0 1 1> 230.1
GdScO3 (mp-5690) <1 1 1> <0 1 0> 71.7
WSe2 (mp-1821) <1 0 0> <0 1 -1> 249.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 222.3
C (mp-48) <0 0 1> <0 0 1> 141.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 179.1
Ga2O3 (mp-886) <1 0 -1> <1 0 -1> 346.5
MgO (mp-1265) <1 1 0> <0 1 1> 230.1
LiTaO3 (mp-3666) <1 1 0> <0 1 -1> 249.1
ZnO (mp-2133) <1 1 0> <1 1 1> 152.3
TePb (mp-19717) <1 0 0> <0 0 1> 303.1
TbScO3 (mp-31119) <1 0 0> <1 1 1> 228.5
TbScO3 (mp-31119) <1 1 1> <0 1 0> 71.7
GaTe (mp-542812) <1 0 0> <0 1 -1> 177.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 222.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 323.3
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 198.0
Fe2O3 (mp-24972) <1 1 0> <0 1 -1> 249.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 303.1
CdSe (mp-2691) <1 1 0> <1 1 -1> 270.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 181.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 60.6
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 141.5
AlN (mp-661) <0 0 1> <1 0 1> 159.5
BN (mp-984) <1 1 1> <1 1 1> 304.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 262.7
GaSb (mp-1156) <1 1 0> <1 1 -1> 270.5
GaN (mp-804) <0 0 1> <1 0 -1> 247.5
DyScO3 (mp-31120) <0 1 0> <0 1 0> 215.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 141.5
SiC (mp-8062) <1 1 0> <0 1 1> 322.1
ZnTe (mp-2176) <1 1 0> <1 1 -1> 270.5
Al2O3 (mp-1143) <1 0 0> <1 0 1> 319.1
InAs (mp-20305) <1 1 0> <1 1 -1> 270.5
BaF2 (mp-1029) <1 0 0> <0 1 -1> 320.2
PbSe (mp-2201) <1 1 0> <1 1 -1> 270.5
CdTe (mp-406) <1 0 0> <0 0 1> 303.1
TiO2 (mp-390) <0 0 1> <1 0 1> 159.5
BN (mp-984) <1 0 0> <1 0 1> 212.7
SiC (mp-11714) <1 1 0> <0 0 1> 161.7
DyScO3 (mp-31120) <1 1 1> <0 1 0> 71.7
GaTe (mp-542812) <0 1 0> <1 0 0> 188.9
Si (mp-149) <1 1 0> <0 1 -1> 213.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 35 44 8 16 26
35 103 39 7 3 14
44 39 122 20 4 16
8 7 20 16 -8 2
16 3 4 -8 5 4
26 14 16 2 4 11
Compliance Tensor Sij (10-12Pa-1)
14 0.5 -4.4 23.6 38.6 -46.1
0.5 12.2 -1.5 -5 -4.2 -12.1
-4.4 -1.5 10 7.1 29.5 -14.9
23.6 -5 7.1 -63.2 -200 28.6
38.6 -4.2 29.5 -200 -275.4 9.5
-46.1 -12.1 -14.9 28.6 9.5 229
Shear Modulus GV
21 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
-92 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
-36 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
-5.53
Poisson's Ratio
0.94

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-5.0112 eV
Corrected Energy
-40.0894 eV
-40.0894 eV = -40.0894 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109036

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)