material

SO2

ID:

mp-27726

DOI:

10.17188/1201919


Tags: Sulfur(IV) 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
-1.758 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
1.73 g/cm3

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

Decomposes To
Stable
Band Gap
2.837 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
Aea2 [41]
Hall
A 2 2ac
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.001 353.4
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.003 222.3
GaSe (mp-1943) <1 0 1> <0 1 1> 0.003 274.1
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.004 196.3
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.004 235.6
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.005 314.1
C (mp-48) <0 0 1> <0 1 0> 0.005 78.5
AlN (mp-661) <0 0 1> <1 0 0> 0.005 201.6
BaF2 (mp-1029) <1 1 1> <0 1 1> 0.005 274.1
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.006 274.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.006 274.1
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.006 219.3
Te2W (mp-22693) <0 1 0> <1 1 1> 0.007 272.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.007 166.7
Cu (mp-30) <1 0 0> <1 0 1> 0.007 277.9
WS2 (mp-224) <1 0 1> <0 1 1> 0.007 274.1
Si (mp-149) <1 1 0> <1 0 1> 0.007 166.7
ZnO (mp-2133) <1 0 1> <0 1 1> 0.007 219.3
Cu (mp-30) <1 1 1> <0 1 1> 0.007 274.1
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.008 157.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 267.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 267.7
SiC (mp-11714) <1 0 1> <1 1 0> 0.008 225.1
Al (mp-134) <1 0 0> <0 1 1> 0.008 164.4
BN (mp-984) <1 0 1> <0 0 1> 0.008 305.9
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.008 191.2
TiO2 (mp-390) <0 0 1> <0 1 1> 0.008 219.3
SiC (mp-11714) <0 0 1> <0 1 1> 0.009 164.4
SiC (mp-7631) <0 0 1> <0 1 1> 0.009 164.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.009 111.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.010 38.2
Mg (mp-153) <1 1 0> <0 1 0> 0.010 314.1
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.010 204.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.010 38.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 153.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.010 191.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.010 191.2
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.010 157.1
GaN (mp-804) <1 1 1> <0 0 1> 0.010 153.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.010 114.7
AlN (mp-661) <1 0 0> <0 0 1> 0.011 191.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.011 38.2
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.011 164.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.011 161.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.011 191.2
Mg (mp-153) <1 1 1> <0 0 1> 0.011 153.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.011 153.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.012 153.0
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.012 164.4
Mg (mp-153) <0 0 1> <0 0 1> 0.012 267.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
7 3 3 0 0 0
3 8 4 0 0 0
3 4 8 0 0 0
0 0 0 2 0 0
0 0 0 0 6 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
187.6 -36.4 -55.9 0 0 0
-36.4 167.1 -61.9 0 0 0
-55.9 -61.9 168.8 0 0 0
0 0 0 597.9 0 0
0 0 0 0 171.4 0
0 0 0 0 0 379.2
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.02191 0.00000
0.00000 0.00000 0.00000 0.71291 0.00000 0.00000
-0.05498 -0.07964 0.10546 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.26693 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.80000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O S
Final Energy/Atom
-5.7345 eV
Corrected Energy
-38.5433 eV
-38.5433 eV = -34.4073 eV (uncorrected energy) - 4.1361 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24645

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)