material

Si

ID:

mp-999200

DOI:

10.17188/1317506


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
0.101 eV

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

Energy Above Hull / Atom
0.101 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
2.16 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Si
Band Gap
0.261 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
I4/mmm [139]
Hall
-I 4 2
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 ↑ ↓

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]
Au (mp-81) <1 1 1> <1 0 0> 0.000 180.9
C (mp-66) <1 1 1> <1 0 0> 0.000 155.0
GaN (mp-804) <0 0 1> <1 0 0> 0.002 232.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.002 155.0
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.003 51.7
NaCl (mp-22862) <1 1 1> <1 0 0> 0.004 335.9
Si (mp-149) <1 1 1> <1 0 0> 0.004 51.7
BN (mp-984) <1 0 0> <1 0 1> 0.005 155.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.012 223.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.014 51.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.017 232.5
CdS (mp-672) <1 0 1> <1 1 0> 0.017 292.3
C (mp-48) <0 0 1> <1 0 0> 0.019 206.7
Te2W (mp-22693) <1 0 0> <1 1 0> 0.019 292.3
Ag (mp-124) <1 1 1> <1 0 0> 0.020 180.9
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.020 232.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.026 219.2
Cu (mp-30) <1 0 0> <0 0 1> 0.028 223.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.028 179.0
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.039 206.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.052 103.4
InP (mp-20351) <1 0 0> <0 0 1> 0.054 179.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.076 268.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.076 77.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.077 180.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.078 77.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.095 89.5
C (mp-48) <1 1 0> <1 1 1> 0.099 231.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.099 182.7
BN (mp-984) <0 0 1> <1 0 0> 0.109 77.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.115 173.3
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.116 255.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.119 180.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.137 232.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.138 232.5
C (mp-66) <1 1 0> <1 0 0> 0.142 180.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.145 223.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.146 310.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.146 155.0
C (mp-66) <1 0 0> <1 1 0> 0.150 255.8
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.154 328.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.157 44.8
GaAs (mp-2534) <1 0 0> <1 1 0> 0.161 328.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.163 219.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.165 313.3
Al (mp-134) <1 0 0> <1 0 0> 0.167 310.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.172 223.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.173 284.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.176 155.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.180 51.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
181 42 42 0 0 0
42 139 56 0 0 0
42 56 139 0 0 0
0 0 0 32 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.3 -1.3 0 0 0
-1.3 8.9 -3.2 0 0 0
-1.3 -3.2 8.9 0 0 0
0 0 0 31.4 0 0
0 0 0 0 19.9 0
0 0 0 0 0 19.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdAg2GeS4 (mp-554105) 0.5841 0.000 4
Cu2SnHgSe4 (mp-16566) 0.6042 0.000 4
Li2AlVO4 (mp-770201) 0.6069 0.078 4
Li2FeSiO4 (mp-763629) 0.6065 0.005 4
Li2FeSiO4 (mp-764346) 0.6114 0.005 4
SiB (mp-978495) 0.4459 0.413 2
BeO (mp-7599) 0.2883 0.012 2
BC (mp-984728) 0.4463 0.542 2
BN (mp-13151) 0.2559 0.177 2
ZnP (mp-971863) 0.4778 0.320 2
AgAsSe (mp-985442) 0.4795 0.013 3
AlBN2 (mp-1008557) 0.5570 0.384 3
AgAsS (mp-984714) 0.5309 0.009 3
Ag2GeS3 (mp-9900) 0.5387 0.000 3
Li2BiO3 (mp-755487) 0.5339 0.094 3
Si (mp-971662) 0.6901 0.063 1
Sn (mp-949028) 0.6907 0.027 1
Si (mp-971661) 0.7220 0.082 1
C (mp-1008395) 0.0867 0.332 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
84
U Values
--
Pseudopotentials
VASP PAW: Si
Final Energy/Atom
-5.3247 eV
Corrected Energy
-21.2989 eV
-21.2989 eV = -21.2989 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • 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)