material
SnO2
ID:
mp-12979
DOI:
10.17188/1189304
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.880 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 eVThe 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. |
Density7.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Band Structure
Density of States
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
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 132.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 291.6 |
| GaN (mp-804) | <1 1 1> | <1 1 1> | 321.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 112.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 291.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 212.0 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 187.4 |
| InAs (mp-20305) | <1 0 0> | <1 1 1> | 229.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.5 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 183.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 132.5 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 45.9 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 262.4 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 137.7 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 79.5 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 229.5 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 112.5 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 299.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 238.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 337.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 321.4 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 149.9 |
| Te2W (mp-22693) | <1 1 1> | <1 1 1> | 229.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 187.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 291.6 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 112.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 132.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 132.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 132.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 337.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 149.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 132.5 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 265.0 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 337.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 183.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 112.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 321.4 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 149.9 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 321.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 112.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 132.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 132.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 187.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 212.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 75.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
| Sn2Ir (mp-2083) | 0.0000 | 0.000 | 2 |
| SmH2 (mp-24658) | 0.0000 | 0.000 | 2 |
| Li2Se (mp-2286) | 0.0000 | 0.000 | 2 |
| K2O (mp-971) | 0.0000 | 0.000 | 2 |
| LiAlGe (mp-5920) | 0.0000 | 0.000 | 3 |
| LiMgAs (mp-12558) | 0.0000 | 0.000 | 3 |
| USnPt (mp-30848) | 0.0000 | 0.008 | 3 |
| TiFeSn (mp-22589) | 0.0000 | 0.711 | 3 |
| MnGaPt (mp-20269) | 0.0000 | 0.272 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: O Sn_d |
Final Energy/Atom-6.0389 eV |
Corrected Energy-19.5214 eV
-19.5214 eV = -18.1168 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 169034
- 157453
Submitted by
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)