material

SiO2

ID:

mp-572283

DOI:

10.17188/1276392


Tags: Silicon dioxide Zeolite

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
-3.125 eV

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

Energy Above Hull / Atom
0.160 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
2.63 g/cm3

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

Decomposes To
SiO2
Band Gap
4.969 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
P4/n [85]
Hall
P 4ab 1ab
Point Group
4/m
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 ↑ ↓

  • 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]
Te2W (mp-22693) <0 1 1> <1 1 0> 0.001 291.9
Ag (mp-124) <1 0 0> <0 0 1> 0.003 138.8
Au (mp-81) <1 0 0> <0 0 1> 0.003 138.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.003 218.9
Au (mp-81) <1 1 0> <1 0 1> 0.009 148.1
BN (mp-984) <0 0 1> <1 1 0> 0.019 218.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.025 138.8
Ag (mp-124) <1 1 0> <1 0 1> 0.034 148.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.038 154.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.041 218.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.042 206.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.043 154.8
C (mp-48) <1 0 1> <1 0 0> 0.048 258.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.054 206.4
CdS (mp-672) <1 0 1> <1 1 0> 0.061 291.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.088 138.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.088 145.9
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.096 145.9
SiC (mp-11714) <1 1 1> <1 1 0> 0.103 218.9
C (mp-66) <1 1 1> <1 1 0> 0.108 291.9
AlN (mp-661) <1 1 1> <1 0 0> 0.108 258.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.120 258.0
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.121 291.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.129 138.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.131 206.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.133 258.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.148 218.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.160 206.4
C (mp-48) <0 0 1> <1 0 0> 0.161 206.4
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.167 206.4
GaN (mp-804) <1 0 1> <1 0 0> 0.175 154.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.180 154.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.181 154.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.182 309.6
InP (mp-20351) <1 0 0> <0 0 1> 0.197 138.8
Cu (mp-30) <1 1 1> <1 0 0> 0.202 206.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.208 309.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.235 258.0
BN (mp-984) <1 1 0> <1 0 0> 0.259 103.2
Mg (mp-153) <1 0 1> <1 0 0> 0.260 258.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.277 154.8
GaSe (mp-1943) <1 0 0> <1 0 0> 0.288 206.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.291 258.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.309 291.9
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.324 103.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.327 206.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.337 51.6
Al (mp-134) <1 1 0> <1 0 0> 0.343 206.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.347 258.0
NaCl (mp-22862) <1 0 0> <1 1 0> 0.348 291.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 67 67 0 0 0
67 128 72 0 0 0
67 72 128 0 0 0
0 0 0 38 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
10.8 -3.6 -3.6 0 0 0
-3.6 12.6 -5.3 0 0 0
-3.6 -5.3 12.6 0 0 0
0 0 0 26.6 0 0
0 0 0 0 16.6 0
0 0 0 0 0 16.6
Shear Modulus GV
44 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
3
U Values
--
Pseudopotentials
VASP PAW: Si O
Final Energy/Atom
-7.7554 eV
Corrected Energy
-394.7347 eV
-394.7347 eV = -372.2614 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 170530

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)