CaSe
calcium selenide · calcium monoselenide
Calcium selenide is a thermodynamically stable, wide-gap insulating binary compound containing calcium and selenium.
About calcium selenide
Calcium selenide is a binary inorganic compound composed of calcium and selenium. As a wide-gap insulating material, it exhibits distinct electronic properties that make it a subject of interest for fundamental solid-state physics and materials science research.
This compound is characterized by its thermodynamic stability, as it resides on the convex hull. Its structural versatility is evidenced by the numerous reported configurations across various databases, highlighting its significance in exploring chalcogenide chemistry.
Key Properties
Cross-validated computational properties for calcium selenide, aggregated across 5 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 CaSe. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CaSe, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.07 | 0.0000 | -12.991 | 3.77 |
| F-43m (No. 216) | cubic | 3.17 | 0.2580 | -12.733 | 2.75 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.37 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 3.41 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.75 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.42 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 3.16 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.68 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.34 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.24 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.96 |
Applications
Where calcium selenide is used.
Frequently Asked Questions
Common questions about calcium selenide, answered from cross-validated data.
What is CaSe?
Calcium selenide is a thermodynamically stable, wide-gap insulating binary compound containing calcium and selenium.
What is CaSe used for?
What is the band gap of CaSe?
Is CaSe a metal, semiconductor, or insulator?
Is CaSe thermodynamically stable?
What is the crystal structure of CaSe?
What is the density of CaSe?
How many polymorphs of CaSe are known?
What elements does CaSe contain?
Where does the data for CaSe come from?
How It Compares
As a binary chalcogenide, calcium selenide serves as a foundational example of alkaline earth metal selenides, representing a stable, insulating material within the broader landscape of simple binary compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze CaSe in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →