material

Si

ID:

mp-1014212

DOI:

10.17188/1337298

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
0.541 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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
-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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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)