material

SiO2

ID:

mp-554573

DOI:

10.17188/1267960


Tags: Silicon oxide Tridymite O

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
-3.283 eV

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

Energy Above Hull / Atom
0.001 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
2.11 g/cm3

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

Decomposes To
SiO2
Band Gap
5.616 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
Ama2 [40]
Hall
A 2 2a
Point Group
mm2
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 ↑ ↓

  • 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]
SiC (mp-11714) <1 1 0> <0 1 0> 0.001 271.0
C (mp-66) <1 1 0> <0 1 0> 0.003 90.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.005 224.2
Au (mp-81) <1 1 0> <0 0 1> 0.008 297.0
InP (mp-20351) <1 0 0> <0 0 1> 0.016 212.2
C (mp-66) <1 0 0> <0 0 1> 0.017 127.3
InP (mp-20351) <1 1 0> <1 0 0> 0.017 149.5
LiF (mp-1138) <1 0 0> <0 1 1> 0.021 247.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.022 262.0
Ag (mp-124) <1 1 0> <0 0 1> 0.023 297.0
TiO2 (mp-390) <1 0 0> <1 1 0> 0.027 262.0
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.029 247.9
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.029 224.2
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.032 309.9
ZnO (mp-2133) <1 1 1> <0 1 0> 0.034 316.2
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.034 316.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.037 254.6
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.038 271.0
Al (mp-134) <1 0 0> <0 1 1> 0.042 247.9
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.042 185.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.044 212.2
Au (mp-81) <1 0 0> <0 0 1> 0.046 212.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.046 42.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.047 254.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.051 262.0
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.051 185.9
BN (mp-984) <1 0 0> <0 1 1> 0.053 309.9
Au (mp-81) <1 1 1> <0 1 0> 0.053 90.3
Cu (mp-30) <1 1 1> <0 1 0> 0.054 45.2
Ag (mp-124) <1 1 1> <0 1 0> 0.057 90.3
SiC (mp-7631) <1 0 0> <0 1 1> 0.060 185.9
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.063 247.9
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.065 135.5
C (mp-48) <1 0 1> <1 0 0> 0.066 298.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.067 254.6
PbSe (mp-2201) <1 1 1> <0 1 0> 0.068 135.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.070 135.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.070 135.5
Mg (mp-153) <1 0 0> <0 1 1> 0.072 247.9
Ag (mp-124) <1 0 0> <0 0 1> 0.074 212.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.075 45.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.076 135.5
GaSb (mp-1156) <1 1 1> <0 1 0> 0.076 135.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.077 84.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.077 257.8
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.079 174.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.080 212.2
AlN (mp-661) <1 0 1> <0 0 1> 0.082 339.5
CdSe (mp-2691) <1 1 1> <0 1 0> 0.085 135.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.090 271.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 24 -15 0 0 0
24 77 -6 0 0 0
-15 -6 68 0 0 0
0 0 0 30 0 0
0 0 0 0 27 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
12.3 -3.6 2.4 0 0 0
-3.6 14.2 0.4 0 0 0
2.4 0.4 15.2 0 0 0
0 0 0 33.5 0 0
0 0 0 0 37.1 0
0 0 0 0 0 26.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.05

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00001 C/m2
Crystallographic Direction vmax
0.14286
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.18 -0.00 -0.00
-0.00 2.18 0.00
0.00 0.00 2.19
Dielectric Tensor εij (total)
3.91 -0.05 0.00
-0.05 3.85 -0.00
0.00 -0.00 3.93
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.19
Polycrystalline dielectric constant εpoly
(total)
3.90
Refractive Index n
1.48
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Si O
Final Energy/Atom
-7.9139 eV
Corrected Energy
-100.5854 eV
-100.5854 eV = -94.9670 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30795

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)