CaO2Sn
CaO2Sn has a DFT band gap of 0.21–2.23 eV across 33 reported structures in 13 space groups; its lowest-energy polymorph is orthorhombic (Imma (No. 74)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CaO2Sn, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.21–2.23 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.080 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
3 databases, 13 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaO2Sn. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
1
materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CaO2Sn, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.66 | 0.0795 | -6.570 | 4.97 |
| Cm (No. 8) | monoclinic | 1.68 | 0.1029 | -6.547 | 4.96 |
| Cm (No. 8) | monoclinic | 1.44 | 0.1112 | -6.539 | 4.90 |
| Pmmn (No. 59) | orthorhombic | 2.23 | 0.1440 | -6.506 | 4.21 |
| Cm (No. 8) | monoclinic | 0.56 | 0.1567 | -6.536 | 5.11 |
| P1 (No. 1) | triclinic | 0.41 | 0.1685 | -6.481 | 4.84 |
| C2/m (No. 12) | monoclinic | 1.05 | 0.1712 | -6.479 | 5.08 |
| Pnma (No. 62) | orthorhombic | 1.26 | 0.1814 | -6.468 | 5.45 |
| Cm (No. 8) | monoclinic | 0.74 | 0.1898 | -6.460 | 4.92 |
| Pca21 (No. 29) | orthorhombic | 1.45 | 0.1909 | -6.459 | 5.51 |
| R-3m (No. 166) | trigonal | 0.21 | 0.1918 | -6.501 | 4.70 |
| P1 (No. 1) | triclinic | 0.00 | 0.1977 | -6.305 | 4.70 |
Reference
Frequently Asked Questions
Common questions about CaO2Sn, answered from cross-validated data.
What is the band gap of CaO2Sn?
CaO2Sn has a DFT-computed band gap of 0.21–2.23 eV across 33 reported structures.
More questions
Is CaO2Sn a metal, semiconductor, or insulator?
With a band gap up to 2.23 eV it is a semiconductor.
Is CaO2Sn thermodynamically stable?
CaO2Sn has a lowest energy above hull of 0.080 eV/atom (metastable).
What is the crystal structure of CaO2Sn?
The lowest-energy reported polymorph of CaO2Sn is orthorhombic symmetry, space group Imma (No. 74).
What is the density of CaO2Sn?
The computed density of the ground-state structure of CaO2Sn is 4.97 g/cm³.
How many polymorphs of CaO2Sn are known?
33 structures of CaO2Sn are reported across 3 databases, spanning 13 distinct space groups.
What elements does CaO2Sn contain?
CaO2Sn contains Ca, O, and Sn (3 elements).
Where does the data for CaO2Sn come from?
CaO2Sn data is cross-referenced from materials_project, cod.
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Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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