BaC2H6NO5S
BaC2H6NO5S has a DFT band gap of 3.59 eV across 2 reported structures in 1 space group; its reference structure is triclinic (P-1 (No. 2)). Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for BaC2H6NO5S, aggregated across 2 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaC2H6NO5S. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for BaC2H6NO5S, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for BaC2H6NO5S, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.59 | 0.1023 | -6.201 | 2.25 |
| P-1 (No. 2) | triclinic | — | — | — | 2.42 |
Frequently Asked Questions
Common questions about BaC2H6NO5S, answered from cross-validated data.
What is the band gap of BaC2H6NO5S?
BaC2H6NO5S has a DFT-computed band gap of 3.59 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is BaC2H6NO5S a metal, semiconductor, or insulator?
Is BaC2H6NO5S thermodynamically stable?
What is the crystal structure of BaC2H6NO5S?
What is the density of BaC2H6NO5S?
How many polymorphs of BaC2H6NO5S are known?
What elements does BaC2H6NO5S contain?
Where does the data for BaC2H6NO5S come from?
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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