material

SiO2

ID:

mp-6930

DOI:

10.17188/1272701

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: Silicon oxide - quartz-type, amorphous Silicon dioxide Silicon dioxide - alpha Quartz alpha Silicon oxide (1/2) Silicon dioxide - alpha quartz High pressure experimental phase Quartz Silicon dioxide - quartz Silicon oxide Quartz low

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
-3.274 eV

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

Energy Above Hull / Atom
0.011 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
2.49 g/cm3

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

Decomposes To
SiO2
Band Gap
5.706 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
P3221 [154]
Hall
P 32 2"
Point Group
32
Crystal System
trigonal

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.001 94.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 258.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 193.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.003 218.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 258.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.006 86.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.006 258.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.008 218.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.008 279.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.008 94.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 279.8
AlN (mp-661) <1 0 0> <1 0 0> 0.013 109.2
Ni (mp-23) <1 1 1> <0 0 1> 0.013 21.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.022 139.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.023 279.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.025 279.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.027 27.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 21.5
GaN (mp-804) <1 0 0> <1 0 0> 0.028 300.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.028 47.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.029 94.6
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.029 52.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.030 139.1
ZnO (mp-2133) <1 0 1> <1 1 1> 0.031 259.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.033 218.5
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.033 34.8
Al (mp-134) <1 1 1> <0 0 1> 0.034 86.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.034 207.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.035 64.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.035 136.6
Al (mp-134) <1 1 0> <1 1 1> 0.035 207.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.036 54.6
BN (mp-984) <0 0 1> <0 0 1> 0.036 21.5
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.036 278.2
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.039 207.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.039 193.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.040 54.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.041 139.1
AlN (mp-661) <0 0 1> <1 0 0> 0.044 136.6
Mg (mp-153) <1 0 0> <1 0 0> 0.045 300.4
Fe3O4 (mp-19306) <1 1 0> <1 1 1> 0.048 103.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.048 279.8
Ge (mp-32) <1 1 0> <1 0 1> 0.050 139.1
AlN (mp-661) <1 1 0> <1 0 0> 0.051 27.3
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.052 155.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.052 193.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.054 86.1
Si (mp-149) <1 1 0> <1 0 0> 0.054 300.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.055 236.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.055 273.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 -9 4 -16 0 -0
-9 80 4 16 -0 -0
4 4 84 0 0 -0
-16 16 0 52 -0 -0
0 -0 0 -0 52 -16
-0 -0 -0 -0 -16 44
Compliance Tensor Sij (10-12Pa-1)
13.3 0.7 -0.6 3.8 0 0
0.7 13.3 -0.6 -3.8 0 0
-0.6 -0.6 12 0 0 0
3.8 -3.8 0 21.4 0 0
0 0 0 0 21.4 7.5
0 0 0 0 7.5 25.2
Shear Modulus GV
46 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
-0.03

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.06232 0.06232 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.06232
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.08814 C/m2
Crystallographic Direction vmax
-1.00000
0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.41 -0.00 0.00
-0.00 2.41 0.00
0.00 0.00 2.44
Dielectric Tensor εij (total)
4.51 -0.00 -0.00
-0.00 4.51 0.00
-0.00 0.00 4.74
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.81
Polycrystalline dielectric constant εpoly
(total)
0.81
Refractive Index n
0.90
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TcH4NO4 (mp-23925) 0.5449 0.027 4
LiB(SO4)2 (mp-1020106) 0.7177 0.000 4
ReH4NO4 (mp-24128) 0.6490 0.000 4
H4INO4 (mp-24087) 0.6526 0.303 4
Cs2MgSi5O12 (mp-1019610) 0.7054 0.000 4
TiO2 (mp-553432) 0.0617 0.051 2
SiO2 (mp-6930) 0.1386 0.011 2
SiO2 (mp-554089) 0.1242 0.003 2
SiO2 (mp-7000) 0.1460 0.011 2
BeF2 (mp-15951) 0.0636 0.001 2
FePO4 (mp-19109) 0.1462 0.002 3
AlPO4 (mp-3955) 0.1201 0.009 3
AlPO4 (mp-5331) 0.1194 0.009 3
VBO4 (mp-778780) 0.1096 0.000 3
AlPO4 (mp-7848) 0.1519 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Sol-gel TiO2-SiO2 films were deposited on 316L stainless steel by dip coating process from a sono-catalysed sol of composition 30TiO2-70SiO2 prepared from a mixture of Ti(OC2H5)4 and Si(OC2H5)4, absol [...]
Bisphenol A polycarbonate (Makrolon RX 1805) from Bayer MaterialScience AG (Germany) was used as polymer matrix. A type of hydrophobic nano-SiO2 (Aerosil R8200) was chosen as filler, which was supplie [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SiO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Si
Final Energy/Atom
-7.9044 eV
Corrected Energy
-75.3534 eV
-75.3534 eV = -71.1396 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162490
  • 62409
  • 168350
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  • 168354
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  • 100341
  • 41469
  • 41446
  • 89280
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  • 647435
  • 62410
  • 100345
  • 156196
  • 27826
  • 71393
  • 16335
  • 168351
  • 93094
  • 155243
  • 168353
  • 41472
  • 71392
  • 18172
Submitted by
User remarks:
  • High pressure experimental phase
  • Quartz
  • Silicon oxide

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)