material

SiO2

ID:

mp-6945

DOI:

10.17188/1272702


Tags: Silicon oxide - HT Cristobalite alpha low Silicon dioxide - cristobalite Cristobalite low - alpha Cristobalite low Silicon oxide - cristobalite alpha Silicon oxide - cristobalite-type, amorphous Cristobalite alpha Silicon dioxide - alpha cristobalite Silicon oxide - alpha, HT Silicon oxide Cristobalite

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
5.794 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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> 0.001 129.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.002 144.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 129.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 129.2
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.006 153.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.007 129.2
Ge (mp-32) <1 1 1> <1 0 0> 0.008 288.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.008 129.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.011 129.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.011 288.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.013 108.2
GaN (mp-804) <1 0 1> <0 0 1> 0.014 284.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.014 288.5
Al (mp-134) <1 0 0> <0 0 1> 0.014 129.2
C (mp-66) <1 1 1> <1 0 1> 0.014 44.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.015 288.5
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.015 44.4
C (mp-66) <1 0 0> <0 0 1> 0.015 25.8
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.015 310.5
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.015 180.3
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
Si (mp-149) <1 1 1> <1 0 1> 0.015 310.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.015 288.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.016 232.5
InAs (mp-20305) <1 1 1> <1 0 1> 0.016 133.1
Cu (mp-30) <1 0 0> <0 0 1> 0.020 25.8
CdSe (mp-2691) <1 1 1> <1 0 1> 0.021 133.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.021 108.2
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> 0.026 133.1
CdSe (mp-2691) <1 1 0> <1 0 0> 0.029 108.2
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.031 133.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.031 133.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.032 108.2
C (mp-48) <1 1 1> <1 1 1> 0.033 171.5
AlN (mp-661) <0 0 1> <1 0 1> 0.034 266.2
PbSe (mp-2201) <1 1 1> <1 0 1> 0.034 133.1
GaN (mp-804) <1 0 0> <1 0 0> 0.034 216.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.037 129.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.037 108.2
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.039 171.5
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.039 153.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.039 180.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.039 232.5
Mg (mp-153) <1 0 1> <0 0 1> 0.039 284.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 -8 -8 0 0 0
-8 62 -8 0 0 0
-8 -8 44 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)
17 2.8 3.8 0 0 0
2.8 17 3.8 0 0 0
3.8 3.8 24.4 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 37.2
Shear Modulus GV
47 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
-0.29

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
-7.9124 eV
Corrected Energy
-100.5669 eV
-100.5669 eV = -94.9486 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75650
  • 155244
  • 77452
  • 77453
  • 77454
  • 77455
  • 77456
  • 77457
  • 9327
  • 153886
  • 74530
  • 180899
  • 75300
  • 75301
  • 75302
  • 75303
  • 34931
  • 162614
  • 162615
  • 47220
  • 30269
  • 44094
  • 47221
  • 162245
  • 180898
  • 180900
  • 75483
  • 75484
  • 75485
  • 75486
  • 75487
  • 75488
  • 75489
  • 75490
  • 180902
  • 180901
  • 180903
  • 44268
  • 155245
  • 155246
  • 34927
  • 34928
  • 34929
  • 34930
  • 47219
  • 34932
  • 34933

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)