material

SiO2

ID:

mp-6947

DOI:

10.17188/1183680


Tags: Silicon dioxide Cristobalite alpha Silicon oxide Stishovite Silicon oxide - HP

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
-3.089 eV

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

Energy Above Hull / Atom
0.196 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
4.13 g/cm3

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

Decomposes To
SiO2
Band Gap
5.003 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
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%)

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 1 1> <1 1 1> 0.006 168.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.013 161.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.016 71.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.021 143.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.022 35.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.030 145.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.046 319.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.047 91.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.049 91.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.049 225.7
InP (mp-20351) <1 1 0> <1 0 0> 0.050 250.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.058 250.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.062 228.0
InP (mp-20351) <1 0 0> <0 0 1> 0.070 35.8
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.071 136.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.076 102.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.078 71.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.086 17.9
BN (mp-984) <1 0 1> <1 0 0> 0.089 79.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.101 228.0
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.109 192.9
GaN (mp-804) <1 0 1> <1 1 1> 0.117 96.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.134 217.0
CdS (mp-672) <1 1 0> <1 0 0> 0.136 148.2
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.136 262.2
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.144 161.3
GaTe (mp-542812) <1 1 0> <1 1 0> 0.146 193.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.146 161.3
Ni (mp-23) <1 0 0> <1 0 0> 0.151 136.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.178 71.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.188 89.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.189 125.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.189 114.0
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.192 262.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.200 228.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.202 168.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.207 34.2
AlN (mp-661) <1 0 0> <1 0 1> 0.211 63.7
C (mp-66) <1 1 1> <1 1 1> 0.219 289.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.223 85.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.225 89.6
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.241 233.0
Ni (mp-23) <1 1 0> <1 0 1> 0.245 106.2
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.248 145.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.249 159.6
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.255 191.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.257 89.6
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.261 192.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.273 209.6
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.279 136.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
694 176 176 0 0 0
176 399 163 0 0 0
176 163 399 0 0 0
0 0 0 287 0 0
0 0 0 0 228 0
0 0 0 0 0 228
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.5 -0.5 0 0 0
-0.5 3.2 -1.1 0 0 0
-0.5 -1.1 3.2 0 0 0
0 0 0 3.5 0 0
0 0 0 0 4.4 0
0 0 0 0 0 4.4
Shear Modulus GV
214 GPa
Bulk Modulus KV
280 GPa
Shear Modulus GR
193 GPa
Bulk Modulus KR
263 GPa
Shear Modulus GVRH
203 GPa
Bulk Modulus KVRH
272 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Si
Final Energy/Atom
-7.7191 eV
Corrected Energy
-49.1240 eV
-49.1240 eV = -46.3149 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98632
  • 68160
  • 36226
  • 92550
  • 68161
  • 109195
  • 68162
  • 68163
  • 9160
  • 41668
  • 97181
  • 97182
  • 68165
  • 40098
  • 40099
  • 40100
  • 68166
  • 40102
  • 40103
  • 40104
  • 40105
  • 40106
  • 41671
  • 162632
  • 162631
  • 68409
  • 68410
  • 68158
  • 68159
  • 158528
  • 158529
  • 158530
  • 158531
  • 158532
  • 158533
  • 158534
  • 158535
  • 158536
  • 98633
  • 68164
  • 74531
  • 75740
  • 10078
  • 40101
  • 44096
  • 93548
  • 93549
  • 93550
  • 93551
  • 73073
  • 77523
  • 51701
  • 158527
  • 20604

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)