material

Si

ID:

mp-1001113

DOI:

10.17188/1271401


Material Details

Final Magnetic Moment
-0.002 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
0.477 eV

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

Energy Above Hull / Atom
0.477 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 153.9
AlN (mp-661) <1 0 0> <0 1 0> 65.1
AlN (mp-661) <1 0 1> <0 0 1> 215.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 260.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 246.2
GaAs (mp-2534) <1 1 0> <0 0 1> 92.3
GaAs (mp-2534) <1 1 1> <0 1 0> 286.5
BaF2 (mp-1029) <1 0 0> <0 1 0> 325.6
GaN (mp-804) <1 0 0> <0 1 1> 33.4
GaN (mp-804) <1 0 1> <0 1 0> 39.1
GaN (mp-804) <1 1 1> <1 1 1> 151.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 201.4
SiO2 (mp-6930) <1 0 0> <0 1 1> 167.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 263.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 221.4
DyScO3 (mp-31120) <0 1 0> <0 1 0> 130.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 92.3
DyScO3 (mp-31120) <1 1 0> <0 1 0> 312.5
DyScO3 (mp-31120) <1 1 1> <0 1 0> 273.5
InAs (mp-20305) <1 1 0> <0 1 0> 273.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 159.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 92.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 65.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 251.7
CdS (mp-672) <1 0 1> <0 1 0> 156.3
LiF (mp-1138) <1 0 0> <0 1 0> 65.1
LiF (mp-1138) <1 1 1> <0 1 1> 233.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 277.0
TePb (mp-19717) <1 0 0> <0 1 0> 130.2
TePb (mp-19717) <1 1 1> <0 0 1> 153.9
Te2Mo (mp-602) <1 0 0> <0 1 0> 273.5
Ag (mp-124) <1 1 1> <1 1 0> 119.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 225.9
GaSe (mp-1943) <0 0 1> <0 0 1> 61.6
BN (mp-984) <0 0 1> <1 1 0> 159.4
BN (mp-984) <1 1 0> <0 1 0> 234.4
BN (mp-984) <1 1 1> <0 1 0> 234.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 208.4
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 145.9
LiNbO3 (mp-3731) <1 0 1> <0 1 1> 300.8
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 247.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 91.2
MoS2 (mp-1434) <1 0 0> <0 1 0> 143.2
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 65.1
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 117.2
CdTe (mp-406) <1 0 0> <0 1 0> 130.2
CdTe (mp-406) <1 1 0> <0 0 1> 61.6
CdTe (mp-406) <1 1 1> <0 0 1> 153.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 225.9
TeO2 (mp-2125) <0 1 0> <1 1 1> 201.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 58 45 0 0 0
58 119 59 0 0 0
45 59 196 0 0 0
0 0 0 -25 0 0
0 0 0 0 52 0
0 0 0 0 0 -11
Compliance Tensor Sij (10-12Pa-1)
10.2 -4.5 -1 0 0 0
-4.5 11.9 -2.6 0 0 0
-1 -2.6 6.1 0 0 0
0 0 0 -39.6 0 0
0 0 0 0 19.4 0
0 0 0 0 0 -92.9
Shear Modulus GV
22 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
-77 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
-28 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
-6.38
Poisson's Ratio
0.69

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CePt (mp-21245) 0.4524 0.000 2
CePd (mp-1018086) 0.5108 0.000 2
LaPt (mp-1002104) 0.5211 0.000 2
HfPt (mp-1007691) 0.5168 0.000 2
ThPt (mp-12754) 0.4591 0.000 2
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
72
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-4.9487 eV
Corrected Energy
-19.7950 eV
-19.7950 eV = -19.7950 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)