material

SiO2

ID:

mp-6930

DOI:

10.17188/1272701

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

Tags: Quartz Silicon oxide - HP Silicon dioxide - dextro Quartz alpha Silicon dioxide - alpha Silicon dioxide - quartz Quartz low Silicon oxide - quartz alpha Silicon oxide - quartz-type, amorphous Silicon oxide - alpha 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
Unknown
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

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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 283.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 283.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 65.5
BN (mp-984) <0 0 1> <0 0 1> 0.001 21.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.001 221.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.002 95.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 283.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.006 283.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 196.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.008 261.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.008 87.3
GaN (mp-804) <1 0 0> <1 0 0> 0.010 304.2
AlN (mp-661) <1 0 0> <1 0 0> 0.013 110.6
Mg (mp-153) <1 1 0> <1 1 0> 0.014 143.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.016 248.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.018 65.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.020 221.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.022 65.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.022 87.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.024 152.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.025 248.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.025 21.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.026 95.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.028 210.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.029 196.4
C (mp-66) <1 1 1> <0 0 1> 0.030 21.8
GaAs (mp-2534) <1 1 0> <1 0 1> 0.030 140.9
Ge (mp-32) <1 1 0> <1 0 1> 0.030 140.9
CdS (mp-672) <0 0 1> <0 0 1> 0.031 196.4
Si (mp-149) <1 0 0> <1 1 0> 0.031 239.5
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.031 239.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.033 140.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.036 87.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.037 152.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.039 281.8
AlN (mp-661) <1 0 1> <1 0 0> 0.039 248.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.040 221.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.041 246.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.042 152.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.042 176.1
Si (mp-149) <1 1 1> <0 0 1> 0.045 152.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.045 287.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.046 196.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.046 221.2
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.051 281.8
GaN (mp-804) <1 1 0> <1 1 0> 0.053 143.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.053 304.2
InAs (mp-20305) <1 0 0> <1 1 1> 0.056 263.2
BN (mp-984) <1 0 0> <0 0 1> 0.057 152.8
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)
-0.13743 0.13743 0.00000 0.01158 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01158 0.13743
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.13743 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
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
  • 41472
  • 41473
  • 41474
  • 41475
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  • 29210
  • 156196
  • 156197
  • 156198
  • 171573
  • 162490
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  • 62404
  • 153455
  • 41414
  • 173226
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  • 174
  • 27826
  • 27831
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  • 89276
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  • 89281
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  • 41672
  • 16334
  • 71392
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  • 71396
  • 18172
  • 56608
  • 162608
  • 162609
  • 162610
  • 162611
  • 26429
  • 98628
  • 98629
  • 34636
  • 34644
  • 73071
  • 70005
  • 70006
  • 70007
  • 83849
  • 168350
  • 168351
  • 168352
  • 168353
  • 168354
  • 168355
  • 93093
  • 93094
  • 41412
  • 62405
  • 62406
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  • 62411
  • 16332
  • 16333
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  • 16335
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  • 41446
  • 41447
  • 100341
  • 100342
  • 100343
  • 100344
  • 100345
  • 100346
  • 31228
  • 41469
  • 41471

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)