material

SiO2

ID:

mp-546794

DOI:

10.17188/1267252

Warnings: [?]
  1. Volume change > 20.0%

Tags: Silicon dioxide Cristobalite beta Silicon oxide - cristobalite beta Silicon oxide

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
-3.285 eV

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

Energy Above Hull / Atom
0.000 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
Stable
Band Gap
5.703 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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]
SiC (mp-11714) <1 1 0> <1 0 1> 0.002 272.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 128.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.005 128.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.006 205.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.006 128.7
C (mp-66) <1 0 0> <0 0 1> 0.007 25.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.007 128.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.011 186.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.013 128.7
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.015 180.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.017 231.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.023 128.7
Al (mp-134) <1 0 0> <0 0 1> 0.026 128.7
GaN (mp-804) <1 0 1> <0 0 1> 0.027 283.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.028 205.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.028 231.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.029 128.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.030 51.5
Cu (mp-30) <1 0 0> <0 0 1> 0.035 25.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.037 231.6
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.037 90.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.040 112.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.040 58.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.041 272.1
LaF3 (mp-905) <1 0 0> <1 1 0> 0.043 52.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.044 231.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.048 186.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.051 128.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.052 226.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.055 112.0
Mg (mp-153) <1 0 1> <0 0 1> 0.064 283.1
Cu (mp-30) <1 1 1> <1 0 1> 0.064 45.3
Au (mp-81) <1 1 1> <1 0 1> 0.064 90.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.071 224.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.072 158.4
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.072 136.0
Ag (mp-124) <1 1 1> <1 0 1> 0.075 90.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.077 235.0
BN (mp-984) <1 0 1> <0 0 1> 0.078 257.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.082 128.7
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.082 45.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.083 136.0
CdS (mp-672) <1 1 0> <1 0 0> 0.084 149.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.089 283.1
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.090 176.2
KCl (mp-23193) <1 1 0> <1 0 1> 0.091 226.7
PbSe (mp-2201) <1 1 1> <1 0 1> 0.092 136.0
CdS (mp-672) <1 0 0> <0 0 1> 0.095 283.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.095 224.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.095 224.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 -38 17 0 0 0
-38 91 17 0 0 0
17 17 86 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
14.6 6.9 -4.3 0 0 0
6.9 14.6 -4.3 0 0 0
-4.3 -4.3 13.4 0 0 0
0 0 0 31.6 0 0
0 0 0 0 31.6 0
0 0 0 0 0 33.4
Shear Modulus GV
37 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.06

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.03729 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03729 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.15524
Piezoelectric Modulus ‖eijmax
0.04423 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Si O Si
Final Energy/Atom
-7.9153 eV
Corrected Energy
-50.3007 eV
-50.3007 eV = -47.4916 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75648
  • 162618
  • 162619
  • 162660
  • 162246

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)