material

SiO2

ID:

mp-7029

DOI:

10.17188/1285591


Tags: Silicon dioxide

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
Unknown
Formation Energy / Atom
-3.282 eV

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

Energy Above Hull / Atom
0.003 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
2.18 g/cm3

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

Decomposes To
SiO2
Band Gap
5.509 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
P43212 [96]
Hall
P 4nw 2abw
Point Group
422
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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.001 129.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.002 144.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 129.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 129.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.006 153.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.007 129.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.008 129.1
Ge (mp-32) <1 1 1> <1 0 0> 0.008 288.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.012 129.1
GaAs (mp-2534) <1 1 1> <1 0 0> 0.012 288.4
GaN (mp-804) <1 0 1> <0 0 1> 0.014 284.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.014 288.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.014 108.2
Al (mp-134) <1 0 0> <0 0 1> 0.014 129.1
C (mp-66) <1 0 0> <0 0 1> 0.014 25.8
C (mp-66) <1 1 1> <1 0 1> 0.014 44.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.015 44.4
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.015 180.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.015 288.4
GaSe (mp-1943) <0 0 1> <1 0 1> 0.015 88.7
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.015 133.1
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.015 310.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.015 232.5
Si (mp-149) <1 1 1> <1 0 1> 0.016 310.5
InAs (mp-20305) <1 1 1> <1 0 1> 0.016 133.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.016 288.4
Cu (mp-30) <1 0 0> <0 0 1> 0.020 25.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.021 108.2
CdSe (mp-2691) <1 1 1> <1 0 1> 0.022 133.1
KCl (mp-23193) <1 0 0> <1 1 0> 0.023 204.0
C (mp-66) <1 1 0> <1 0 0> 0.024 36.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.024 108.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.025 108.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.025 108.2
GaSb (mp-1156) <1 1 1> <1 0 1> 0.027 133.1
CdSe (mp-2691) <1 1 0> <1 0 0> 0.030 108.2
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.032 133.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.032 133.1
AlN (mp-661) <0 0 1> <1 0 1> 0.033 266.1
C (mp-48) <1 1 1> <1 1 1> 0.033 171.5
GaSb (mp-1156) <1 1 0> <1 0 0> 0.034 108.2
PbSe (mp-2201) <1 1 1> <1 0 1> 0.035 133.1
GaN (mp-804) <1 0 0> <1 0 0> 0.035 216.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.036 129.1
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.038 153.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.038 232.5
Mg (mp-153) <1 0 1> <0 0 1> 0.040 284.1
ZnO (mp-2133) <0 0 1> <1 0 1> 0.040 133.1
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.040 171.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.040 108.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 -9 -7 0 0 0
-9 62 -7 0 0 0
-7 -7 46 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
16.8 2.8 2.9 0 0 0
2.8 16.8 2.9 0 0 0
2.9 2.9 22.4 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 37.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
1.06
Poisson's Ratio
-0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.24 0.01 -0.00
-0.01 2.24 0.00
0.00 0.01 2.23
Dielectric Tensor εij (total)
4.11 0.01 0.02
-0.01 4.11 0.02
0.02 0.02 3.90
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.24
Polycrystalline dielectric constant εpoly
(total)
4.04
Refractive Index n
1.50
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Si
Final Energy/Atom
-7.9122 eV
Corrected Energy
-100.5647 eV
-100.5647 eV = -94.9463 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75651

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)