material

Si

ID:

mp-1014212

DOI:

10.17188/1337298


Material Details

Final Magnetic Moment
-0.001 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
0.541 eV

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

Energy Above Hull / Atom
0.541 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
3.20 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
Im3m [229]
Hall
-I 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 ↑ ↓

  • 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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> -0.433 151.6
LiTaO3 (mp-3666) <1 1 1> <1 0 0> -0.350 255.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> -0.263 255.8
MoSe2 (mp-1634) <1 1 1> <1 1 0> -0.261 267.9
LaF3 (mp-905) <0 0 1> <1 0 0> -0.238 227.4
LaAlO3 (mp-2920) <1 1 1> <1 0 0> -0.238 255.8
KCl (mp-23193) <1 1 1> <1 0 0> -0.235 142.1
AlN (mp-661) <1 0 0> <1 0 0> -0.227 47.4
MgO (mp-1265) <1 1 1> <1 0 0> -0.225 94.7
C (mp-48) <1 1 1> <1 1 0> -0.208 67.0
WS2 (mp-224) <1 0 1> <1 0 0> -0.199 274.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> -0.195 94.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.184 132.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.170 227.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> -0.155 274.7
AlN (mp-661) <1 1 1> <1 1 0> -0.089 201.0
C (mp-48) <1 1 0> <1 1 0> -0.073 67.0
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.070 214.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> -0.069 214.3
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.063 227.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> -0.061 123.1
WS2 (mp-224) <1 0 0> <1 0 0> -0.061 274.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> -0.045 217.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> -0.037 274.7
SiC (mp-7631) <1 0 0> <1 0 0> -0.035 47.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> -0.034 255.8
SiC (mp-11714) <0 0 1> <1 0 0> -0.017 66.3
SiC (mp-7631) <0 0 1> <1 0 0> -0.017 66.3
WS2 (mp-224) <1 1 0> <1 0 0> -0.015 236.8
MgF2 (mp-1249) <1 1 1> <1 1 0> -0.013 120.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> -0.008 331.6
SiC (mp-11714) <1 0 0> <1 1 0> -0.006 93.8
Te2Mo (mp-602) <1 1 0> <1 0 0> -0.002 94.7
CdS (mp-672) <1 0 1> <1 0 0> -0.002 255.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 160.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.000 196.9
BN (mp-984) <0 0 1> <1 1 1> 0.000 16.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 65.6
Au (mp-81) <1 1 0> <1 1 0> 0.002 147.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 114.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 114.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.003 65.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.004 123.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.004 303.1
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.004 262.5
Ag (mp-124) <1 1 0> <1 1 0> 0.005 147.4
BN (mp-984) <1 0 1> <1 1 1> 0.006 180.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.008 196.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.009 66.3
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.009 94.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 117 117 0 0 0
117 47 117 0 0 0
117 117 47 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
-8.2 5.9 5.9 0 0 0
5.9 -8.2 5.9 0 0 0
5.9 5.9 -8.2 0 0 0
0 0 0 40.4 0 0
0 0 0 0 40.4 0
0 0 0 0 0 40.4
Shear Modulus GV
1 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
-4.96
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-4.8843 eV
Corrected Energy
-4.8843 eV
-4.8843 eV = -4.8843 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)